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:-1.5327,-.9887,1.6326;-2.281,-1.5466,1.8535;-1.8609,-.2688,1.0638;1.3711,1.1205,1.0432;-1.2971,.7163,-.9277;2.3969,-4.171,1.7193;-3.5532,2.8238,-1.1297;-4.5003,2.7697,-.9845;2.0528,.4141,.6828;1.5662,-.4852,.6355;-3.3511,3.7553,-1.2423;2.2816,.6736,-.2767;-1.7134,1.1169,-.1472;-2.4109,1.7272,-.4722;.3007,2.0336,1.3817;.0325,2.0399,2.3049;1.7528,-4.0642,1.016;1.8,-4.8571,.4785;.6633,-1.6958,.371;-.1616,-1.5827,.9124;1.0573,-2.572,.5827;-.1,-.4745,-1.976;.1373,-1.1189,-1.2797;-.488,-.9687,-2.7019;2.2733,.9866,-1.7776;1.4988,.5365,-2.1579;3.0295,.8215,-2.345;-.4971,1.8173,.842; 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 596.0733652729 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 2.612e-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 0.024 sec Total time needed 0.030 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:-1.5327,-.9887,1.6326;-2.281,-1.5466,1.8535;-1.8609,-.2688,1.0638;1.3711,1.1205,1.0432;-1.2971,.7163,-.9277;2.3969,-4.171,1.7193;-3.5532,2.8238,-1.1297;-4.5003,2.7697,-.9845;2.0528,.4141,.6828;1.5662,-.4852,.6355;-3.3511,3.7553,-1.2423;2.2816,.6736,-.2767;-1.7134,1.1169,-.1472;-2.4109,1.7272,-.4722;.3007,2.0336,1.3817;.0325,2.0399,2.3049;1.7528,-4.0642,1.016;1.8,-4.8571,.4785;.6633,-1.6958,.371;-.1616,-1.5827,.9124;1.0573,-2.572,.5827;-.1,-.4745,-1.976;.1373,-1.1189,-1.2797;-.488,-.9687,-2.7019;2.2733,.9866,-1.7776;1.4988,.5365,-2.1579;3.0295,.8215,-2.345;-.4971,1.8173,.842; -686.92870595 596.07336527 -1283.00207123 -2122.27123716 839.26916593 -1369.65269688 682.72399092 2.00615873 44.999946809277 44.999946809277 89.999893618554 -45.142078540602 -4.024021942756 -49.166100483357 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 0.0000 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-19.6917 -19.4200 -17.3256 -16.8815 -16.4674 -16.0633 -15.7890 -15.6090 -15.4058 -15.0716 -14.7670 -14.0655 -13.9059 -13.8573 -13.8454 -13.7393 -13.6915 -13.6117 -13.3956 -0.7725 0.0035 0.1465 0.5407 0.8910 1.1817 2.3534 2.4223 2.4528 2.5418 3.7499 3.8723 4.6935 5.2208 5.3128 6.0164 6.4082 6.4815 6.8671 17.1911 17.8574 17.9688 19.4730 19.7108 19.7871 19.9231 20.1947 20.4529 20.5156 21.6451 21.8722 21.9332 22.3545 22.5668 22.6277 22.8639 23.0714 23.1279 23.5391 24.1357 24.3641 24.6100 24.9066 25.3238 25.9208 26.5198 26.9998 27.0662 28.0158 28.1396 28.3389 28.5806 28.9144 29.2680 29.4298 29.5096 29.8177 30.3416 31.0803 32.2403 33.0535 34.2308 34.2665 34.6326 34.9520 42.6281 43.2888 43.3370 43.6316 44.5994 44.6258 44.6758 44.7269 44.8263 44.8731 44.9172 44.9463 45.0098 45.0417 45.0996 45.1612 45.1958 45.2437 45.3330 45.4025 45.5173 45.5745 45.6457 46.1354 46.2705 46.8665 47.9406 48.0715 49.1414 49.6301 49.9135 50.1446 50.3421 50.6655 51.3627 61.9461 62.0326 63.3413 64.2975 64.8413 65.3057 66.3576 68.0394 68.8502 69.0131 69.0387 69.1622 69.9233 70.6179 71.0747 72.4822 72.9381 74.2587 75.5385 683.0272 683.9914 685.6548 687.1057 688.0619 689.4400 692.1316 692.5229 694.4884 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 -0.868139 0.443445 0.458500 0.503036 0.455086 0.454134 -0.830947 0.451476 -0.878665 0.492824 0.452096 0.498882 -0.917885 0.481970 -0.866479 0.453579 -0.833840 0.453019 -0.943884 0.477811 0.488519 -0.872321 0.461904 0.448468 -0.856259 0.464340 0.454879 0.474452 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 8.8681 0.5566 0.5415 0.4970 0.5449 0.5459 8.8309 0.5485 8.8787 0.5072 0.5479 0.5011 8.9179 0.5180 8.8665 0.5464 8.8338 0.5470 8.9439 0.5222 0.5115 8.8723 0.5381 0.5515 8.8563 0.5357 0.5451 0.5255 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 -0.8681 0.4434 0.4585 0.5030 0.4551 0.4541 -0.8309 0.4515 -0.8787 0.4928 0.4521 0.4989 -0.9179 0.4820 -0.8665 0.4536 -0.8338 0.4530 -0.9439 0.4778 0.4885 -0.8723 0.4619 0.4485 -0.8563 0.4643 0.4549 0.4745 1.6726 0.7871 0.8050 0.7698 0.8066 0.7765 1.7081 0.7786 1.7118 0.7844 0.7780 0.7781 1.6690 0.7939 1.6992 0.7783 1.7061 0.7775 1.6583 0.7959 0.7884 1.6892 0.8030 0.7829 1.7034 0.7990 0.7778 0.7980 1.6726 0.7871 0.8050 0.7698 0.8066 0.7765 1.7081 0.7786 1.7118 0.7844 0.7780 0.7781 1.6690 0.7939 1.6992 0.7783 1.7061 0.7775 1.6583 0.7959 0.7884 1.6892 0.8030 0.7829 1.7034 0.7990 0.7778 0.7980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7854 0.6875 0.1738 0.1142 0.5220 0.2474 0.7053 0.7755 0.7778 0.7774 0.1423 0.5600 0.5663 0.2199 0.2119 0.6488 0.1537 0.7753 0.6399 0.7763 0.1443 0.6181 0.6395 0.1245 0.6741 0.7812 0.1064 0.6901 0.7744 0 1 0 2 0 19 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 21 25 24 25 24 26 -0.009899987 -686.862812284624 -1.63791 0.76473 -0.87319 -1.58351 0.34005 -1.24346 -0.88145 0.22477 -0.65669 1.65526 4.20734 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:-1.5335,-.9871,1.6314;-2.2805,-1.5456,1.8535;-1.8625,-.2704,1.0594;1.3715,1.1187,1.044;-1.2965,.7151,-.928;2.3948,-4.1685,1.7198;-3.5534,2.8223,-1.1283;-4.4999,2.7675,-.9815;2.0531,.4131,.6824;1.5669,-.4862,.6344;-3.3514,3.7537,-1.2399;2.2817,.6739,-.2768;-1.7136,1.115,-.1474;-2.4092,1.7278,-.4719;.3012,2.0325,1.3813;.0316,2.0415,2.3033;1.7501,-4.0639,1.0171;1.8015,-4.8558,.4783;.6619,-1.6958,.3711;-.1608,-1.5808,.9158;1.0562,-2.5721,.5824;-.0992,-.4736,-1.9758;.1365,-1.1191,-1.2798;-.4868,-.9665,-2.7028;2.2741,.9872,-1.7778;1.4991,.5374,-2.1579;3.03,.8202,-2.3449;-.4959,1.8177,.84; 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 596.1781158478 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 2.614e-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 0.033 sec Total time needed 0.102 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:-1.5335,-.9871,1.6314;-2.2805,-1.5456,1.8535;-1.8625,-.2704,1.0594;1.3715,1.1187,1.044;-1.2965,.7151,-.928;2.3948,-4.1685,1.7198;-3.5534,2.8223,-1.1283;-4.4999,2.7675,-.9815;2.0531,.4131,.6824;1.5669,-.4862,.6344;-3.3514,3.7537,-1.2399;2.2817,.6739,-.2768;-1.7136,1.115,-.1474;-2.4092,1.7278,-.4719;.3012,2.0325,1.3813;.0316,2.0415,2.3033;1.7501,-4.0639,1.0171;1.8015,-4.8558,.4783;.6619,-1.6958,.3711;-.1608,-1.5808,.9158;1.0562,-2.5721,.5824;-.0992,-.4736,-1.9758;.1365,-1.1191,-1.2798;-.4868,-.9665,-2.7028;2.2741,.9872,-1.7778;1.4991,.5374,-2.1579;3.03,.8202,-2.3449;-.4959,1.8177,.84; -686.92872789 596.17811585 -1283.10684374 -2122.47892118 839.37207744 -1369.65721507 682.72848718 2.00615214 44.999946459509 44.999946459509 89.999892919019 -45.142705943654 -4.024118675448 -49.166824619102 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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64.8554 65.3118 66.3634 68.0395 68.8517 69.0222 69.0442 69.1703 69.9290 70.6294 71.0597 72.4935 72.9507 74.2550 75.5327 683.0284 683.9942 685.6566 687.1088 688.0674 689.4405 692.1421 692.5243 694.4848 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 -0.868371 0.443412 0.458684 0.503129 0.455110 0.454098 -0.830957 0.451579 -0.878697 0.492759 0.452107 0.498908 -0.917920 0.481952 -0.866696 0.453715 -0.833745 0.453033 -0.943943 0.477900 0.488436 -0.872346 0.462024 0.448490 -0.856192 0.464313 0.454828 0.474390 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 8.8684 0.5566 0.5413 0.4969 0.5449 0.5459 8.8310 0.5484 8.8787 0.5072 0.5479 0.5011 8.9179 0.5180 8.8667 0.5463 8.8337 0.5470 8.9439 0.5221 0.5116 8.8723 0.5380 0.5515 8.8562 0.5357 0.5452 0.5256 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7774 0.1425 0.5600 0.5662 0.2201 0.2119 0.6486 0.1538 0.7752 0.6399 0.7763 0.1445 0.6179 0.6395 0.1245 0.6740 0.7811 0.1065 0.6900 0.7744 0 1 0 2 0 19 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 21 25 24 25 24 26 -0.009903181 -686.862804504753 -1.63041 0.76310 -0.86731 -1.57782 0.33956 -1.23826 -0.88215 0.22468 -0.65747 1.64856 4.19032 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:-1.5335,-.9854,1.6303;-2.2804,-1.5435,1.8532;-1.8622,-.2685,1.0582;1.3728,1.119,1.0433;-1.2953,.7131,-.9295;2.3922,-4.1655,1.7211;-3.5533,2.821,-1.1256;-4.4994,2.7649,-.9769;2.0536,.4124,.6822;1.5663,-.4863,.6353;-3.3521,3.7525,-1.2364;2.2825,.6724,-.2771;-1.713,1.1131,-.1492;-2.4094,1.7252,-.4739;.3013,2.0315,1.3805;.0321,2.0439,2.3023;1.747,-4.0634,1.0187;1.8036,-4.854,.4783;.6612,-1.6957,.371;-.1637,-1.5806,.9124;1.0543,-2.5724,.5825;-.0981,-.4726,-1.976;.1363,-1.1187,-1.28;-.4855,-.9647,-2.7037;2.275,.9879,-1.7778;1.4998,.5382,-2.1573;3.0308,.8191,-2.3445;-.4959,1.8152,.8401; 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 596.2993439276 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 2.615e-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 0.532 sec Total time needed 0.539 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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64.8639 65.3271 66.3870 68.0415 68.8493 69.0273 69.0522 69.1775 69.9283 70.6448 71.0656 72.5081 72.9678 74.2556 75.5310 683.0273 683.9994 685.6612 687.1168 688.0763 689.4480 692.1556 692.5285 694.4850 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 -0.868411 0.443385 0.458750 0.503266 0.455181 0.454080 -0.830947 0.451592 -0.878667 0.492820 0.452197 0.498807 -0.918198 0.482010 -0.866813 0.453742 -0.833616 0.453027 -0.944161 0.477849 0.488432 -0.872299 0.462018 0.448549 -0.856051 0.464301 0.454765 0.474390 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 8.8684 0.5566 0.5412 0.4967 0.5448 0.5459 8.8309 0.5484 8.8787 0.5072 0.5478 0.5012 8.9182 0.5180 8.8668 0.5463 8.8336 0.5470 8.9442 0.5222 0.5116 8.8723 0.5380 0.5515 8.8561 0.5357 0.5452 0.5256 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 -0.8684 0.4434 0.4588 0.5033 0.4552 0.4541 -0.8309 0.4516 -0.8787 0.4928 0.4522 0.4988 -0.9182 0.4820 -0.8668 0.4537 -0.8336 0.4530 -0.9442 0.4778 0.4884 -0.8723 0.4620 0.4485 -0.8561 0.4643 0.4548 0.4744 1.6723 0.7872 0.8048 0.7696 0.8066 0.7765 1.7082 0.7785 1.7118 0.7845 0.7779 0.7782 1.6687 0.7938 1.6987 0.7782 1.7065 0.7775 1.6580 0.7959 0.7885 1.6896 0.8029 0.7828 1.7037 0.7991 0.7779 0.7981 1.6723 0.7872 0.8048 0.7696 0.8066 0.7765 1.7082 0.7785 1.7118 0.7845 0.7779 0.7782 1.6687 0.7938 1.6987 0.7782 1.7065 0.7775 1.6580 0.7959 0.7885 1.6896 0.8029 0.7828 1.7037 0.7991 0.7779 0.7981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7854 0.6867 0.1743 0.1149 0.5222 0.2469 0.7047 0.7755 0.7777 0.7773 0.1427 0.5600 0.5662 0.2201 0.2121 0.6484 0.1536 0.7752 0.6400 0.7763 0.1446 0.6175 0.6393 0.1247 0.6738 0.7811 0.1065 0.6900 0.7745 0 1 0 2 0 19 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 18 22 21 22 21 23 21 25 24 25 24 26 -0.009907243 -686.862806015491 -1.62914 0.76306 -0.86608 -1.57588 0.34007 -1.23581 -0.88236 0.22468 -0.65768 1.64617 4.18422 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:-1.5335,-.9854,1.6303;-2.2804,-1.5435,1.8532;-1.8622,-.2685,1.0582;1.3728,1.119,1.0433;-1.2953,.7131,-.9295;2.3922,-4.1655,1.7211;-3.5533,2.821,-1.1256;-4.4994,2.7649,-.9769;2.0536,.4124,.6822;1.5663,-.4863,.6353;-3.3521,3.7525,-1.2364;2.2825,.6724,-.2771;-1.713,1.1131,-.1492;-2.4094,1.7252,-.4739;.3013,2.0315,1.3805;.0321,2.0439,2.3023;1.747,-4.0634,1.0187;1.8036,-4.854,.4783;.6612,-1.6957,.371;-.1637,-1.5806,.9124;1.0543,-2.5724,.5825;-.0981,-.4726,-1.976;.1363,-1.1187,-1.28;-.4855,-.9647,-2.7037;2.275,.9879,-1.7778;1.4998,.5382,-2.1573;3.0308,.8191,-2.3445;-.4959,1.8152,.8401; 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 596.2993439276 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 2.615e-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 0.062 sec Total time needed 0.102 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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