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:-.314,-.4182,-1.8157;-.344,-.551,-2.7644;-.8138,-1.1758,-1.3991;1.3033,2.455,-.5855;-1.9032,-1.4209,1.7662;-1.8418,-1.9622,2.5539;-.5091,2.0021,-.6463;-1.2465,2.5239,-.9653;-1.1963,-.7281,1.8475;-.5295,1.1481,-1.1326;2.2614,2.4043,-.4292;2.398,2.8258,.4212;-1.5102,-2.4162,-.6359;-.8758,-3.1254,-.5081;-1.7383,-2.1009,.2784;1.9955,-.361,.0716;1.4313,-.5647,-.6849;2.3192,.5375,-.1188;.0076,.3956,1.8139;-.3195,1.1115,1.2551;.7745,.0432,1.3112; 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 386.8054496995 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 2.950e-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:-.314,-.4182,-1.8157;-.344,-.551,-2.7644;-.8138,-1.1758,-1.3991;1.3033,2.455,-.5855;-1.9032,-1.4209,1.7662;-1.8418,-1.9622,2.5539;-.5091,2.0021,-.6463;-1.2465,2.5239,-.9653;-1.1963,-.7281,1.8475;-.5295,1.1481,-1.1326;2.2614,2.4043,-.4292;2.398,2.8258,.4212;-1.5102,-2.4162,-.6359;-.8758,-3.1254,-.5081;-1.7383,-2.1009,.2784;1.9955,-.361,.0716;1.4313,-.5647,-.6849;2.3192,.5375,-.1188;.0076,.3956,1.8139;-.3195,1.1115,1.2551;.7745,.0432,1.3112; -533.96359635 386.80544970 -920.76904605 -1506.80230350 586.03325746 -1064.74310938 530.77951303 2.00599888 35.000024668907 35.000024668907 70.000049337815 -35.079987098662 -3.124570020505 -38.204557119166 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5620 -530.5602 -530.1978 -530.0049 -529.8730 -529.6786 -529.5983 -30.7841 -30.4583 -30.1843 -30.0295 -29.8954 -29.5892 -29.3173 -16.7206 -16.5696 -16.2147 -15.9273 -15.8464 -15.4527 -15.4126 -13.4756 -13.0516 -12.3779 -12.0936 -12.0142 -11.6087 -11.1892 -10.4801 -10.3697 -10.0677 -9.8242 -9.7451 -9.5397 -9.3412 2.5192 3.5530 3.9886 4.3219 4.6639 5.5961 6.3275 7.5071 7.8102 8.2901 8.8399 9.0843 9.8321 10.2737 22.1710 22.6108 22.9071 23.5040 23.7763 24.0484 24.4184 24.9310 25.1931 25.8124 26.0557 26.5269 26.7756 27.1573 27.3678 27.6491 28.3225 28.5513 29.0346 29.4911 29.9893 30.9603 31.4413 31.5340 31.8528 32.6691 33.0059 33.1949 33.6409 34.4660 34.5584 36.0573 36.4354 37.7158 38.0364 46.7155 47.5385 48.0809 48.2475 48.3883 48.4278 48.5041 48.5506 48.6247 48.6921 48.7130 48.8793 49.0253 49.1513 49.2213 49.3868 49.4513 49.5396 49.8524 50.3852 51.2037 51.5609 52.3871 53.3561 54.0904 54.1562 54.8770 55.0655 66.8593 67.6931 68.6388 68.7249 69.6183 70.0414 70.3362 73.4119 73.8801 74.4095 74.8204 75.1985 76.4423 77.1999 687.1522 688.4966 691.7368 692.0443 694.9718 695.4694 696.2626 -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 -0.891841 0.428474 0.471560 0.444318 -0.884108 0.418145 -0.880762 0.427940 0.461905 0.464371 -0.855299 0.417321 -0.875188 0.418113 0.468382 -0.880199 0.425346 0.439404 -0.893770 0.430975 0.444915 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 8.8918 0.5715 0.5284 0.5557 8.8841 0.5819 8.8808 0.5721 0.5381 0.5356 8.8553 0.5827 8.8752 0.5819 0.5316 8.8802 0.5747 0.5606 8.8938 0.5690 0.5551 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 -0.8918 0.4285 0.4716 0.4443 -0.8841 0.4181 -0.8808 0.4279 0.4619 0.4644 -0.8553 0.4173 -0.8752 0.4181 0.4684 -0.8802 0.4253 0.4394 -0.8938 0.4310 0.4449 1.6597 0.7982 0.8040 0.8200 1.6437 0.8061 1.6652 0.7994 0.8129 0.8058 1.6641 0.8060 1.6627 0.8056 0.8067 1.6597 0.8283 0.8275 1.6499 0.8226 0.8305 1.6597 0.7982 0.8040 0.8200 1.6437 0.8061 1.6652 0.7994 0.8129 0.8058 1.6641 0.8060 1.6627 0.8056 0.8067 1.6597 0.8283 0.8275 1.6499 0.8226 0.8305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7953 0.6067 0.1443 0.1949 0.1101 0.7079 0.8046 0.6290 0.1767 0.7962 0.6548 0.1827 0.8071 0.1220 0.8039 0.6292 0.7504 0.7074 0.1593 0.7485 0.6719 0 1 0 2 0 9 2 12 3 6 3 10 4 5 4 8 4 14 6 7 6 9 8 18 10 11 10 17 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007265237 -533.914005394278 -0.61194 -0.01996 -0.63189 0.05459 -0.00885 0.04573 -0.61657 -0.00781 -0.62438 0.88951 2.26095 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:-.314,-.4187,-1.8151;-.3444,-.5512,-2.7638;-.8126,-1.1771,-1.3991;1.305,2.454,-.5853;-1.9038,-1.4225,1.7672;-1.841,-1.9643,2.5545;-.5093,2.0024,-.6465;-1.248,2.5227,-.9649;-1.196,-.7304,1.8474;-.5278,1.1485,-1.1332;2.2635,2.4071,-.4306;2.3997,2.8279,.4199;-1.5119,-2.4157,-.6359;-.8798,-3.1251,-.5073;-1.7405,-2.0996,.2779;1.9976,-.3608,.0716;1.4329,-.5633,-.6848;2.3179,.5397,-.1156;.0062,.3946,1.8123;-.3198,1.111,1.2536;.7748,.0435,1.311; 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 386.7269825063 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 2.947e-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 0.014 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 4 111.99579999999999 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:-.314,-.4187,-1.8151;-.3444,-.5512,-2.7638;-.8126,-1.1771,-1.3991;1.305,2.454,-.5853;-1.9038,-1.4225,1.7672;-1.841,-1.9643,2.5545;-.5093,2.0024,-.6465;-1.248,2.5227,-.9649;-1.196,-.7304,1.8474;-.5278,1.1485,-1.1332;2.2635,2.4071,-.4306;2.3997,2.8279,.4199;-1.5119,-2.4157,-.6359;-.8798,-3.1251,-.5073;-1.7405,-2.0996,.2779;1.9976,-.3608,.0716;1.4329,-.5633,-.6848;2.3179,.5397,-.1156;.0062,.3946,1.8123;-.3198,1.111,1.2536;.7748,.0435,1.311; -533.96356047 386.72698251 -920.69054298 -1506.63569705 585.94515407 -1064.74565134 530.78209087 2.00599393 35.000022959065 35.000022959065 70.000045918130 -35.080343344250 -3.124561228418 -38.204904572667 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 -530.5638 -530.5606 -530.1918 -530.0105 -529.8742 -529.6832 -529.6037 -30.7870 -30.4620 -30.1878 -30.0352 -29.9009 -29.5937 -29.3223 -16.7228 -16.5732 -16.2212 -15.9321 -15.8478 -15.4565 -15.4166 -13.4782 -13.0548 -12.3806 -12.0938 -12.0174 -11.6118 -11.1946 -10.4819 -10.3710 -10.0695 -9.8276 -9.7460 -9.5448 -9.3478 2.5171 3.5546 3.9881 4.3195 4.6704 5.5911 6.3258 7.5043 7.8089 8.2888 8.8358 9.0791 9.8330 10.2746 22.1699 22.6132 22.9038 23.5084 23.7760 24.0509 24.4201 24.9327 25.1953 25.8129 26.0673 26.5277 26.7839 27.1595 27.3661 27.6487 28.3176 28.5389 29.0339 29.4899 29.9801 30.9531 31.4349 31.5289 31.8654 32.6718 32.9994 33.2026 33.6378 34.4629 34.5459 36.0544 36.4383 37.7284 38.0463 46.7095 47.5355 48.0766 48.2431 48.3862 48.4250 48.4967 48.5474 48.6203 48.6917 48.7095 48.8769 49.0229 49.1525 49.2200 49.3885 49.4508 49.5378 49.8488 50.3831 51.1943 51.5528 52.3875 53.3574 54.0916 54.1537 54.8942 55.0638 66.8717 67.6896 68.6475 68.7318 69.6273 70.0469 70.3404 73.4178 73.8743 74.4021 74.8126 75.2076 76.4574 77.2089 687.1512 688.4952 691.7382 692.0537 694.9693 695.4703 696.2614 -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 -0.891887 0.428478 0.471556 0.444222 -0.884122 0.418137 -0.880849 0.428067 0.461985 0.464364 -0.855079 0.417359 -0.875262 0.418205 0.468408 -0.879997 0.425351 0.439071 -0.893749 0.431022 0.444722 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 8.8919 0.5715 0.5284 0.5558 8.8841 0.5819 8.8808 0.5719 0.5380 0.5356 8.8551 0.5826 8.8753 0.5818 0.5316 8.8800 0.5746 0.5609 8.8937 0.5690 0.5553 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 -0.8919 0.4285 0.4716 0.4442 -0.8841 0.4181 -0.8808 0.4281 0.4620 0.4644 -0.8551 0.4174 -0.8753 0.4182 0.4684 -0.8800 0.4254 0.4391 -0.8937 0.4310 0.4447 1.6596 0.7982 0.8040 0.8201 1.6437 0.8061 1.6651 0.7993 0.8128 0.8058 1.6644 0.8060 1.6627 0.8055 0.8067 1.6597 0.8283 0.8279 1.6498 0.8226 0.8306 1.6596 0.7982 0.8040 0.8201 1.6437 0.8061 1.6651 0.7993 0.8128 0.8058 1.6644 0.8060 1.6627 0.8055 0.8067 1.6597 0.8283 0.8279 1.6498 0.8226 0.8306 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7953 0.6067 0.1443 0.1950 0.1099 0.7080 0.8046 0.6291 0.1767 0.7961 0.6549 0.1824 0.8071 0.1222 0.8038 0.6292 0.7504 0.7075 0.1592 0.7483 0.6721 0 1 0 2 0 9 2 12 3 6 3 10 4 5 4 8 4 14 6 7 6 9 8 18 10 11 10 17 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007263325 -533.914004567297 -0.61267 -0.02018 -0.63286 0.05298 -0.00866 0.04431 -0.61212 -0.00815 -0.62027 0.88725 2.25521 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:-.3126,-.4193,-1.8144;-.3446,-.5519,-2.7629;-.8128,-1.1763,-1.3977;1.3063,2.4568,-.5861;-1.9042,-1.4242,1.7681;-1.8396,-1.9659,2.5552;-.5082,2.0024,-.6475;-1.2483,2.5217,-.9642;-1.1977,-.7307,1.8476;-.528,1.1476,-1.1324;2.2644,2.4076,-.4303;2.4011,2.8313,.4187;-1.5138,-2.4151,-.6361;-.8835,-3.1258,-.5083;-1.742,-2.0999,.278;1.9988,-.3588,.0726;1.4356,-.5631,-.6844;2.3208,.5405,-.1167;.0049,.394,1.8116;-.321,1.1096,1.2519;.7732,.042,1.3108; 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 386.6952939008 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 2.948e-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 0.009 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 4 111.99579999999999 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:-.3126,-.4193,-1.8144;-.3446,-.5519,-2.7629;-.8128,-1.1763,-1.3977;1.3063,2.4568,-.5861;-1.9042,-1.4242,1.7681;-1.8396,-1.9659,2.5552;-.5082,2.0024,-.6475;-1.2483,2.5217,-.9642;-1.1977,-.7307,1.8476;-.528,1.1476,-1.1324;2.2644,2.4076,-.4303;2.4011,2.8313,.4187;-1.5138,-2.4151,-.6361;-.8835,-3.1258,-.5083;-1.742,-2.0999,.278;1.9988,-.3588,.0726;1.4356,-.5631,-.6844;2.3208,.5405,-.1167;.0049,.394,1.8116;-.321,1.1096,1.2519;.7732,.042,1.3108; -533.96355374 386.69529390 -920.65884764 -1506.57697727 585.91812963 -1064.74706713 530.78351339 2.00599122 35.000023905656 35.000023905656 70.000047811312 -35.080569141786 -3.124571317430 -38.205140459216 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5615 -530.5594 -530.1915 -530.0067 -529.8730 -529.6804 -529.5987 -30.7860 -30.4609 -30.1871 -30.0330 -29.9000 -29.5918 -29.3198 -16.7203 -16.5718 -16.2231 -15.9307 -15.8469 -15.4537 -15.4142 -13.4763 -13.0534 -12.3797 -12.0932 -12.0156 -11.6086 -11.1911 -10.4800 -10.3699 -10.0696 -9.8261 -9.7454 -9.5410 -9.3434 2.5201 3.5570 3.9900 4.3214 4.6727 5.5916 6.3270 7.5054 7.8100 8.2900 8.8369 9.0820 9.8345 10.2744 22.1719 22.6132 22.9040 23.5082 23.7784 24.0529 24.4223 24.9318 25.1988 25.8131 26.0627 26.5332 26.7877 27.1620 27.3681 27.6505 28.3189 28.5435 29.0354 29.4943 29.9837 30.9529 31.4387 31.5315 31.8671 32.6685 33.0000 33.1963 33.6392 34.4678 34.5524 36.0471 36.4321 37.7153 38.0441 46.7114 47.5379 48.0762 48.2471 48.3869 48.4260 48.4993 48.5490 48.6208 48.6920 48.7096 48.8787 49.0247 49.1528 49.2223 49.3866 49.4513 49.5365 49.8507 50.3824 51.2002 51.5631 52.3918 53.3583 54.0930 54.1590 54.8822 55.0679 66.8586 67.6872 68.6553 68.7344 69.6310 70.0483 70.3380 73.4102 73.8841 74.4082 74.8129 75.2123 76.4588 77.2052 687.1548 688.4959 691.7261 692.0515 694.9651 695.4712 696.2594 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 -0.891832 0.428463 0.471508 0.444307 -0.884167 0.418143 -0.880818 0.427957 0.461949 0.464299 -0.855140 0.417383 -0.875375 0.418268 0.468406 -0.880075 0.425361 0.439307 -0.893779 0.430962 0.444871 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 8.8918 0.5715 0.5285 0.5557 8.8842 0.5819 8.8808 0.5720 0.5381 0.5357 8.8551 0.5826 8.8754 0.5817 0.5316 8.8801 0.5746 0.5607 8.8938 0.5690 0.5551 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 -0.8918 0.4285 0.4715 0.4443 -0.8842 0.4181 -0.8808 0.4280 0.4619 0.4643 -0.8551 0.4174 -0.8754 0.4183 0.4684 -0.8801 0.4254 0.4393 -0.8938 0.4310 0.4449 1.6596 0.7982 0.8041 0.8199 1.6436 0.8061 1.6650 0.7994 0.8128 0.8059 1.6642 0.8060 1.6626 0.8055 0.8067 1.6597 0.8282 0.8277 1.6499 0.8227 0.8305 1.6596 0.7982 0.8041 0.8199 1.6436 0.8061 1.6650 0.7994 0.8128 0.8059 1.6642 0.8060 1.6626 0.8055 0.8067 1.6597 0.8282 0.8277 1.6499 0.8227 0.8305 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7953 0.6068 0.1443 0.1948 0.1096 0.7082 0.8046 0.6291 0.1766 0.7962 0.6548 0.1825 0.8071 0.1220 0.8038 0.6293 0.7506 0.7075 0.1590 0.7483 0.6722 0 1 0 2 0 9 2 12 3 6 3 10 4 5 4 8 4 14 6 7 6 9 8 18 10 11 10 17 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007261048 -533.914006799249 -0.61522 -0.01808 -0.63330 0.05235 -0.00833 0.04402 -0.61483 -0.00764 -0.62247 0.88909 2.25988 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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7322,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5108;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5421,-.1161;.0032,.393,1.8101;-.3223,1.1087,1.25;.7733,.0427,1.3111; 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 386.6410619874 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 2.950e-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 0.012 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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7322,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5108;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5421,-.1161;.0032,.393,1.8101;-.3223,1.1087,1.25;.7733,.0427,1.3111; -533.96355246 386.64106199 -920.60461445 -1506.47681228 585.87219783 -1064.74617327 530.78262081 2.00599291 35.000023263717 35.000023263717 70.000046527434 -35.080416241131 -3.124543104710 -38.204959345841 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 -530.5597 -530.5580 -530.1934 -530.0084 -529.8697 -529.6734 -529.5962 -30.7834 -30.4578 -30.1835 -30.0326 -29.8953 -29.5885 -29.3154 -16.7175 -16.5683 -16.2186 -15.9308 -15.8431 -15.4477 -15.4124 -13.4736 -13.0505 -12.3764 -12.0935 -12.0124 -11.6072 -11.1866 -10.4789 -10.3669 -10.0682 -9.8266 -9.7423 -9.5356 -9.3400 2.5227 3.5563 3.9914 4.3204 4.6705 5.5927 6.3320 7.5009 7.8080 8.2915 8.8338 9.0852 9.8383 10.2774 22.1666 22.6136 22.9060 23.5114 23.7831 24.0555 24.4269 24.9297 25.2026 25.8159 26.0624 26.5344 26.7875 27.1662 27.3720 27.6533 28.3188 28.5427 29.0415 29.4979 29.9827 30.9493 31.4374 31.5303 31.8574 32.6707 32.9963 33.1942 33.6364 34.4705 34.5605 36.0373 36.4256 37.7107 38.0398 46.7126 47.5391 48.0787 48.2500 48.3885 48.4287 48.5023 48.5496 48.6237 48.6943 48.7115 48.8801 49.0295 49.1532 49.2255 49.3878 49.4540 49.5362 49.8551 50.3834 51.2020 51.5719 52.3947 53.3637 54.0967 54.1619 54.8776 55.0707 66.8470 67.6740 68.6541 68.7302 69.6310 70.0474 70.3350 73.4057 73.8830 74.3987 74.8161 75.2046 76.4648 77.2090 687.1544 688.4953 691.7120 692.0523 694.9597 695.4683 696.2631 -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 -0.891765 0.428363 0.471531 0.444235 -0.884087 0.418046 -0.880743 0.427866 0.462039 0.464296 -0.855093 0.417413 -0.875375 0.418171 0.468379 -0.880049 0.425403 0.439342 -0.894025 0.431117 0.444937 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 8.8918 0.5716 0.5285 0.5558 8.8841 0.5820 8.8807 0.5721 0.5380 0.5357 8.8551 0.5826 8.8754 0.5818 0.5316 8.8800 0.5746 0.5607 8.8940 0.5689 0.5551 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 -0.8918 0.4284 0.4715 0.4442 -0.8841 0.4180 -0.8807 0.4279 0.4620 0.4643 -0.8551 0.4174 -0.8754 0.4182 0.4684 -0.8800 0.4254 0.4393 -0.8940 0.4311 0.4449 1.6597 0.7982 0.8041 0.8199 1.6437 0.8062 1.6652 0.7994 0.8127 0.8059 1.6642 0.8059 1.6625 0.8056 0.8068 1.6596 0.8281 0.8276 1.6496 0.8226 0.8304 1.6597 0.7982 0.8041 0.8199 1.6437 0.8062 1.6652 0.7994 0.8127 0.8059 1.6642 0.8059 1.6625 0.8056 0.8068 1.6596 0.8281 0.8276 1.6496 0.8226 0.8304 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7954 0.6070 0.1444 0.1947 0.1094 0.7085 0.8046 0.6291 0.1767 0.7963 0.6548 0.1824 0.8071 0.1217 0.8039 0.6293 0.7508 0.7076 0.1587 0.7480 0.6724 0 1 0 2 0 9 2 12 3 6 3 10 4 5 4 8 4 14 6 7 6 9 8 18 10 11 10 17 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007257658 -533.914008523325 -0.61008 -0.01808 -0.62816 0.05192 -0.00760 0.04432 -0.61976 -0.00692 -0.62668 0.88841 2.25817 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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7322,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5108;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5421,-.1161;.0032,.393,1.8101;-.3223,1.1087,1.25;.7733,.0427,1.3111; 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 386.6410619874 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 2.950e-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:-.3114,-.42,-1.8134;-.3444,-.5527,-2.762;-.8131,-1.1758,-1.3964;1.3074,2.4596,-.5869;-1.9054,-1.4257,1.7695;-1.8387,-1.9681,2.556;-.5081,2.0012,-.6465;-1.2484,2.5202,-.963;-1.1987,-.7322,1.848;-.5256,1.1478,-1.1341;2.2654,2.4093,-.4311;2.403,2.8349,.4168;-1.5172,-2.4141,-.6361;-.889,-3.128,-.5108;-1.744,-2.1013,.279;2.0007,-.3569,.0736;1.439,-.5622,-.6843;2.3231,.5421,-.1161;.0032,.393,1.8101;-.3223,1.1087,1.25;.7733,.0427,1.3111; 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