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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8766,1.7556,-.6533;-.0826,1.7232,-.0368;-1.0105,2.6756,-.8883;3.2999,.5738,-1.322;-2.5791,.2797,.8175;-2.9018,-.3985,.2181;-.2446,-2.3681,-.2314;-.2417,-1.888,.6179;-2.0901,.9144,.2474;.5316,-2.9309,-.2086;2.6818,.0802,-.7806;1.9237,-.1497,-1.3715;.4271,-.4308,-2.129;.0956,-1.1581,-1.5686;-.1091,.3346,-1.8826;-.468,-.7596,2.023;-1.3172,-.3673,1.6943;-.6335,-1.0759,2.9123;1.1306,1.4449,.9598;1.8141,1.0001,.4083;.7866,.7504,1.5408; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.2484718699 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 3.092e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8766,1.7556,-.6533;-.0826,1.7232,-.0368;-1.0105,2.6756,-.8883;3.2999,.5738,-1.322;-2.5791,.2797,.8175;-2.9018,-.3985,.2181;-.2446,-2.3681,-.2314;-.2417,-1.888,.6179;-2.0901,.9144,.2474;.5316,-2.9309,-.2086;2.6818,.0802,-.7806;1.9237,-.1497,-1.3715;.4271,-.4308,-2.129;.0956,-1.1581,-1.5686;-.1091,.3346,-1.8826;-.468,-.7596,2.023;-1.3172,-.3673,1.6943;-.6335,-1.0759,2.9123;1.1306,1.4449,.9598;1.8141,1.0001,.4083;.7866,.7504,1.5408; -533.96863084 395.24847187 -929.21710271 -1523.65312960 594.43602688 -1064.74131614 530.77268530 2.00602131 35.000085803241 35.000085803241 70.000171606482 -35.079040316525 -3.126115905447 -38.205156221972 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 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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 -530.5776 -530.4035 -530.3540 -530.1144 -529.7783 -529.7636 -529.6208 -30.7965 -30.4383 -30.2300 -30.0485 -29.9158 -29.5915 -29.3155 -16.7420 -16.4743 -16.1623 -15.9659 -15.8772 -15.6095 -15.4719 -13.4662 -12.9753 -12.5321 -12.1810 -11.8437 -11.7459 -11.1282 -10.4345 -10.2804 -10.1590 -9.9288 -9.7728 -9.5671 -9.4013 2.5170 3.7522 4.0380 4.2280 4.5954 6.0357 6.2349 7.7771 7.8928 8.7122 8.9440 9.0809 9.6806 9.9807 22.1917 22.6322 22.8168 23.6111 24.0305 24.1442 24.7533 24.9389 25.4122 25.5713 25.9133 26.2273 26.8419 27.0083 27.6465 27.8820 28.3404 28.6982 28.9705 29.6435 30.0529 30.9359 31.3627 31.7444 31.9170 32.4528 32.9997 33.2479 33.9386 34.3442 34.8632 35.6371 36.8750 38.2375 38.5793 46.3859 46.9947 47.9886 48.2301 48.3285 48.4155 48.4987 48.5773 48.6578 48.6976 48.7976 48.8145 48.9045 49.0217 49.1466 49.2120 49.4271 49.4862 49.7984 50.2759 51.2083 52.6224 52.9775 53.4399 53.7308 54.0640 54.6352 54.9055 67.9210 68.0660 68.8080 68.8656 69.7860 70.1015 70.5667 73.8222 73.8686 74.5231 74.7797 74.9356 75.4937 76.5230 686.7727 688.3554 692.4491 692.9662 694.8590 695.2662 696.6875 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891435 0.462198 0.428838 0.415857 -0.865594 0.426097 -0.866937 0.445291 0.459357 0.421885 -0.876856 0.447631 -0.890658 0.444524 0.432851 -0.880629 0.461995 0.429494 -0.898218 0.453677 0.440631 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8914 0.5378 0.5712 0.5841 8.8656 0.5739 8.8669 0.5547 0.5406 0.5781 8.8769 0.5524 8.8907 0.5555 0.5671 8.8806 0.5380 0.5705 8.8982 0.5463 0.5594 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8914 0.4622 0.4288 0.4159 -0.8656 0.4261 -0.8669 0.4453 0.4594 0.4219 -0.8769 0.4476 -0.8907 0.4445 0.4329 -0.8806 0.4620 0.4295 -0.8982 0.4537 0.4406 1.6649 0.8133 0.7985 0.8077 1.6737 0.7997 1.6529 0.8228 0.8115 0.8026 1.6460 0.8275 1.6533 0.8231 0.8257 1.6732 0.8091 0.7980 1.6561 0.8211 0.8167 1.6649 0.8133 0.7985 0.8077 1.6737 0.7997 1.6529 0.8228 0.8115 0.8026 1.6460 0.8275 1.6533 0.8231 0.8257 1.6732 0.8091 0.7980 1.6561 0.8211 0.8167 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 0.5936 0.7948 0.1497 0.2144 0.8073 0.7988 0.6619 0.1790 0.6906 0.8033 0.1305 0.1289 0.6480 0.1594 0.1769 0.6944 0.7372 0.6285 0.7949 0.6618 0.7317 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007512154 -533.917346572079 -0.06426 -0.13537 -0.19963 -0.00019 0.00170 0.00151 0.29008 0.08849 0.37857 0.42798 1.08785 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8735,1.7552,-.6558;-.089,1.7265,-.0274;-1.0104,2.675,-.8892;3.3022,.5724,-1.3192;-2.5795,.2804,.8174;-2.9065,-.3955,.219;-.2434,-2.3706,-.2307;-.242,-1.8886,.617;-2.09,.9144,.2465;.5332,-2.9322,-.2065;2.6828,.0765,-.7822;1.9227,-.1412,-1.3748;.4265,-.4343,-2.1306;.0932,-1.1591,-1.5678;-.1064,.3345,-1.885;-.4677,-.7602,2.0236;-1.3175,-.37,1.6935;-.6339,-1.0778,2.9126;1.1328,1.4464,.959;1.814,.9998,.4061;.7882,.7537,1.5411; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 395.0914177708 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 3.098e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8735,1.7552,-.6558;-.089,1.7265,-.0274;-1.0104,2.675,-.8892;3.3022,.5724,-1.3192;-2.5795,.2804,.8174;-2.9065,-.3955,.219;-.2434,-2.3706,-.2307;-.242,-1.8886,.617;-2.09,.9144,.2465;.5332,-2.9322,-.2065;2.6828,.0765,-.7822;1.9227,-.1412,-1.3748;.4265,-.4343,-2.1306;.0932,-1.1591,-1.5678;-.1064,.3345,-1.885;-.4677,-.7602,2.0236;-1.3175,-.37,1.6935;-.6339,-1.0778,2.9126;1.1328,1.4464,.959;1.814,.9998,.4061;.7882,.7537,1.5411; -533.96856375 395.09141777 -929.05998152 -1523.33729797 594.27731645 -1064.74248573 530.77392198 2.00601884 35.000081724232 35.000081724232 70.000163448464 -35.079134365588 -3.126024873374 -38.205159238962 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5750 -530.4121 -530.3673 -530.1100 -529.7722 -529.7693 -529.6103 -30.7985 -30.4429 -30.2334 -30.0502 -29.9173 -29.5909 -29.3136 -16.7436 -16.4823 -16.1673 -15.9663 -15.8741 -15.6052 -15.4694 -13.4668 -12.9738 -12.5258 -12.1801 -11.8481 -11.7454 -11.1304 -10.4330 -10.2870 -10.1699 -9.9243 -9.7699 -9.5675 -9.3982 2.5159 3.7493 4.0419 4.2318 4.5963 6.0324 6.2308 7.7798 7.8752 8.7049 8.9473 9.0723 9.6748 9.9713 22.2028 22.6449 22.8197 23.6058 24.0452 24.1466 24.7515 24.9356 25.4256 25.5685 25.9293 26.2272 26.8532 27.0154 27.6435 27.8791 28.3399 28.6942 28.9588 29.6379 30.0611 30.9376 31.3551 31.7464 31.9062 32.4504 32.9863 33.2410 33.9400 34.3359 34.8525 35.6243 36.8358 38.2430 38.5745 46.3854 46.9863 47.9874 48.2262 48.3317 48.4106 48.4944 48.5823 48.6504 48.6954 48.8000 48.8155 48.9169 49.0262 49.1392 49.2101 49.4196 49.4884 49.8017 50.2728 51.2067 52.6253 52.9694 53.4421 53.7278 54.0617 54.6390 54.9064 67.9175 68.0654 68.8319 68.8636 69.7779 70.1326 70.5661 73.8510 73.8548 74.4824 74.7734 74.9235 75.4487 76.4990 686.7638 688.3534 692.4423 692.9566 694.8559 695.2733 696.6749 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891214 0.462205 0.428814 0.415663 -0.865688 0.426377 -0.867029 0.445208 0.458993 0.422086 -0.876478 0.447437 -0.890372 0.444521 0.432796 -0.880465 0.461803 0.429416 -0.898135 0.453442 0.440622 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8912 0.5378 0.5712 0.5843 8.8657 0.5736 8.8670 0.5548 0.5410 0.5779 8.8765 0.5526 8.8904 0.5555 0.5672 8.8805 0.5382 0.5706 8.8981 0.5466 0.5594 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8912 0.4622 0.4288 0.4157 -0.8657 0.4264 -0.8670 0.4452 0.4590 0.4221 -0.8765 0.4474 -0.8904 0.4445 0.4328 -0.8805 0.4618 0.4294 -0.8981 0.4534 0.4406 1.6652 0.8132 0.7985 0.8078 1.6735 0.7995 1.6527 0.8229 0.8118 0.8025 1.6463 0.8276 1.6537 0.8231 0.8256 1.6732 0.8093 0.7980 1.6559 0.8215 0.8166 1.6652 0.8132 0.7985 0.8078 1.6735 0.7995 1.6527 0.8229 0.8118 0.8025 1.6463 0.8276 1.6537 0.8231 0.8256 1.6732 0.8093 0.7980 1.6559 0.8215 0.8166 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 0.5942 0.7948 0.1496 0.2140 0.8074 0.7986 0.6623 0.1785 0.6909 0.8032 0.1304 0.1288 0.6480 0.1597 0.1772 0.6945 0.7373 0.6291 0.7950 0.6619 0.7320 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007505583 -533.917351876693 -0.08200 -0.13229 -0.21429 0.02090 -0.00274 0.01817 0.30344 0.08552 0.38896 0.44445 1.12971 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8752,1.7569,-.6539;-.082,1.7255,-.0375;-1.0104,2.6766,-.8882;3.3003,.5727,-1.3213;-2.5809,.2803,.8188;-2.9116,-.3935,.2207;-.2423,-2.3716,-.231;-.2417,-1.8894,.6162;-2.0917,.9143,.2478;.5348,-2.9322,-.2067;2.6826,.0782,-.7814;1.9241,-.1473,-1.3731;.4271,-.4335,-2.1318;.0953,-1.1599,-1.5699;-.1064,.3346,-1.8841;-.4681,-.7615,2.024;-1.3177,-.3707,1.6943;-.6345,-1.0803,2.9126;1.1322,1.4484,.9605;1.814,1.0023,.4081;.7881,.7558,1.5427; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.9494860539 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 3.095e-02 Time for diagonalization 0.005 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 0.017 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8752,1.7569,-.6539;-.082,1.7255,-.0375;-1.0104,2.6766,-.8882;3.3003,.5727,-1.3213;-2.5809,.2803,.8188;-2.9116,-.3935,.2207;-.2423,-2.3716,-.231;-.2417,-1.8894,.6162;-2.0917,.9143,.2478;.5348,-2.9322,-.2067;2.6826,.0782,-.7814;1.9241,-.1473,-1.3731;.4271,-.4335,-2.1318;.0953,-1.1599,-1.5699;-.1064,.3346,-1.8841;-.4681,-.7615,2.024;-1.3177,-.3707,1.6943;-.6345,-1.0803,2.9126;1.1322,1.4484,.9605;1.814,1.0023,.4081;.7881,.7558,1.5427; -533.96849585 394.94948605 -928.91798190 -1523.05253084 594.13454893 -1064.74276750 530.77427165 2.00601805 35.000084762018 35.000084762018 70.000169524036 -35.079229819934 -3.125940798000 -38.205170617934 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 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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 -530.5732 -530.4061 -530.3581 -530.1073 -529.7732 -529.7709 -529.6226 -30.7928 -30.4403 -30.2331 -30.0494 -29.9207 -29.5940 -29.3191 -16.7388 -16.4769 -16.1718 -15.9676 -15.8777 -15.6096 -15.4728 -13.4621 -12.9696 -12.5272 -12.1794 -11.8449 -11.7443 -11.1331 -10.4295 -10.2847 -10.1638 -9.9257 -9.7746 -9.5715 -9.4024 2.5176 3.7503 4.0385 4.2350 4.5960 6.0277 6.2224 7.7779 7.8814 8.6980 8.9348 9.0700 9.6753 9.9677 22.2062 22.6496 22.8303 23.6183 24.0414 24.1478 24.7573 24.9442 25.4228 25.5791 25.9255 26.2256 26.8580 27.0095 27.6444 27.8805 28.3327 28.6863 28.9583 29.6321 30.0381 30.9340 31.3411 31.7434 31.9029 32.4571 32.9811 33.2385 33.9351 34.3257 34.8583 35.6155 36.8589 38.2501 38.5658 46.3774 46.9844 47.9938 48.2312 48.3332 48.4124 48.4985 48.5817 48.6527 48.6941 48.7980 48.8169 48.9010 49.0213 49.1403 49.2102 49.4254 49.4825 49.7977 50.2746 51.2035 52.6257 52.9790 53.4491 53.7266 54.0602 54.6403 54.9126 67.9112 68.0772 68.8060 68.8459 69.7873 70.1142 70.5602 73.8328 73.8607 74.4761 74.7713 74.9057 75.4600 76.5117 686.7645 688.3468 692.4415 692.9418 694.8459 695.2563 696.6594 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891271 0.462119 0.428826 0.415798 -0.865709 0.426265 -0.866924 0.445198 0.459194 0.421946 -0.876557 0.447310 -0.890276 0.444517 0.432609 -0.880517 0.461913 0.429348 -0.897844 0.453459 0.440597 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8913 0.5379 0.5712 0.5842 8.8657 0.5737 8.8669 0.5548 0.5408 0.5781 8.8766 0.5527 8.8903 0.5555 0.5674 8.8805 0.5381 0.5707 8.8978 0.5465 0.5594 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8913 0.4621 0.4288 0.4158 -0.8657 0.4263 -0.8669 0.4452 0.4592 0.4219 -0.8766 0.4473 -0.8903 0.4445 0.4326 -0.8805 0.4619 0.4293 -0.8978 0.4535 0.4406 1.6648 0.8134 0.7985 0.8077 1.6734 0.7995 1.6528 0.8229 0.8116 0.8025 1.6462 0.8278 1.6537 0.8231 0.8258 1.6730 0.8092 0.7981 1.6563 0.8213 0.8167 1.6648 0.8134 0.7985 0.8077 1.6734 0.7995 1.6528 0.8229 0.8116 0.8025 1.6462 0.8278 1.6537 0.8231 0.8258 1.6730 0.8092 0.7981 1.6563 0.8213 0.8167 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 0.5944 0.7948 0.1492 0.2138 0.8073 0.7987 0.6625 0.1782 0.6910 0.8033 0.1303 0.1287 0.6485 0.1591 0.1769 0.6946 0.7375 0.6292 0.7951 0.6623 0.7323 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007499604 -533.917359707839 -0.07473 -0.13370 -0.20843 0.01154 -0.00048 0.01107 0.29237 0.08772 0.38009 0.43363 1.10220 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8738,1.7568,-.6556;-.0856,1.7275,-.033;-1.0106,2.6764,-.8894;3.2999,.5726,-1.323;-2.5818,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.891,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1513,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8376752901 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8738,1.7568,-.6556;-.0856,1.7275,-.033;-1.0106,2.6764,-.8894;3.2999,.5726,-1.323;-2.5818,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.891,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1513,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; -533.96844771 394.83767529 -928.80612300 -1522.83551138 594.02938837 -1064.74261826 530.77417055 2.00601815 35.000083445370 35.000083445370 70.000166890740 -35.079237750156 -3.125865021636 -38.205102771792 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 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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 -530.5720 -530.4064 -530.3600 -530.1044 -529.7701 -529.7677 -529.6148 -30.7916 -30.4391 -30.2310 -30.0478 -29.9169 -29.5913 -29.3151 -16.7381 -16.4757 -16.1697 -15.9667 -15.8727 -15.6090 -15.4668 -13.4580 -12.9685 -12.5226 -12.1781 -11.8439 -11.7424 -11.1277 -10.4294 -10.2832 -10.1657 -9.9227 -9.7732 -9.5680 -9.3944 2.5187 3.7515 4.0383 4.2360 4.5925 6.0286 6.2217 7.7783 7.8753 8.6974 8.9360 9.0676 9.6683 9.9707 22.2119 22.6573 22.8352 23.6184 24.0404 24.1508 24.7630 24.9453 25.4285 25.5827 25.9260 26.2243 26.8581 27.0166 27.6493 27.8816 28.3352 28.6775 28.9526 29.6274 30.0483 30.9271 31.3327 31.7485 31.8964 32.4524 32.9714 33.2393 33.9357 34.3251 34.8523 35.6136 36.8356 38.2326 38.5844 46.3777 46.9827 47.9960 48.2318 48.3348 48.4126 48.5005 48.5835 48.6536 48.6952 48.8015 48.8162 48.9078 49.0250 49.1401 49.2084 49.4269 49.4863 49.8014 50.2775 51.2048 52.6375 52.9818 53.4563 53.7252 54.0657 54.6368 54.9157 67.9038 68.0739 68.7990 68.8389 69.7808 70.1049 70.5558 73.8331 73.8568 74.4917 74.7544 74.8986 75.4552 76.4926 686.7652 688.3458 692.4306 692.9356 694.8372 695.2364 696.6502 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891106 0.462223 0.428785 0.415821 -0.865709 0.426288 -0.866917 0.445189 0.458984 0.421843 -0.876667 0.447463 -0.890448 0.444464 0.432838 -0.880427 0.461834 0.429248 -0.897710 0.453643 0.440361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8911 0.5378 0.5712 0.5842 8.8657 0.5737 8.8669 0.5548 0.5410 0.5782 8.8767 0.5525 8.8904 0.5555 0.5672 8.8804 0.5382 0.5708 8.8977 0.5464 0.5596 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8911 0.4622 0.4288 0.4158 -0.8657 0.4263 -0.8669 0.4452 0.4590 0.4218 -0.8767 0.4475 -0.8904 0.4445 0.4328 -0.8804 0.4618 0.4292 -0.8977 0.4536 0.4404 1.6651 0.8133 0.7985 0.8077 1.6732 0.7995 1.6526 0.8230 0.8118 0.8026 1.6460 0.8277 1.6535 0.8231 0.8256 1.6728 0.8092 0.7982 1.6563 0.8211 0.8167 1.6651 0.8133 0.7985 0.8077 1.6732 0.7995 1.6526 0.8230 0.8118 0.8026 1.6460 0.8277 1.6535 0.8231 0.8256 1.6728 0.8092 0.7982 1.6563 0.8211 0.8167 -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 0.5949 0.7949 0.1491 0.2134 0.8073 0.7987 0.6627 0.1778 0.6911 0.8034 0.1300 0.1286 0.6487 0.1589 0.1766 0.6949 0.7374 0.6297 0.7952 0.6623 0.7329 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 16 6 7 6 9 6 13 7 15 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007493418 -533.917362700584 -0.08441 -0.13229 -0.21670 0.00560 0.00177 0.00737 0.29876 0.08583 0.38459 0.44150 1.12220 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8738,1.7568,-.6556;-.0856,1.7275,-.033;-1.0106,2.6764,-.8894;3.2999,.5726,-1.323;-2.5818,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.891,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1513,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 394.8376752901 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8738,1.7568,-.6556;-.0856,1.7275,-.033;-1.0106,2.6764,-.8894;3.2999,.5726,-1.323;-2.5818,.2821,.8195;-2.9162,-.3909,.2223;-.2403,-2.3725,-.2318;-.2415,-1.891,.6158;-2.0918,.9144,.2477;.5372,-2.9326,-.2067;2.6829,.0789,-.7814;1.9255,-.1513,-1.3725;.4276,-.4332,-2.1325;.0966,-1.1609,-1.5721;-.1079,.3332,-1.885;-.4689,-.7624,2.0237;-1.318,-.3702,1.695;-.6354,-1.0824,2.9118;1.1335,1.4499,.9607;1.8149,1.0029,.4088;.7897,.7583,1.5443; 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