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:-2.3734,-1.2096,-.1039;-1.5061,-1.587,.172;-3.0008,-1.9327,-.0956;2.4202,1.9978,-.1194;-1.4625,1.443,.7532;-1.2445,1.4132,-.2052;-1.0296,.7286,-1.858;-1.6449,.0086,-1.6661;-2.112,.7311,.8259;-.1618,.296,-1.9013;2.5804,1.0899,.1508;1.9831,.9363,.9164;.1007,-1.9924,.6013;.6191,-1.733,-.1775;.3453,-1.3365,1.2696;1.4472,-.626,-1.5217;1.9567,.0178,-.9698;2.0528,-.9739,-2.1779;.6563,.5438,1.9534;-.1688,.9349,1.5378;.6571,.8002,2.8769; 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 398.0063184186 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 3.074e-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:-2.3734,-1.2096,-.1039;-1.5061,-1.587,.172;-3.0008,-1.9327,-.0956;2.4202,1.9978,-.1194;-1.4625,1.443,.7532;-1.2445,1.4132,-.2052;-1.0296,.7286,-1.858;-1.6449,.0086,-1.6661;-2.112,.7311,.8259;-.1618,.296,-1.9013;2.5804,1.0899,.1508;1.9831,.9363,.9164;.1007,-1.9924,.6013;.6191,-1.733,-.1775;.3453,-1.3365,1.2696;1.4472,-.626,-1.5217;1.9567,.0178,-.9698;2.0528,-.9739,-2.1779;.6563,.5438,1.9534;-.1688,.9349,1.5378;.6571,.8002,2.8769; -533.97137978 398.00631842 -931.97769820 -1529.11208628 597.13438808 -1064.72726082 530.75588103 2.00605834 35.000027283841 35.000027283841 70.000054567682 -35.076203038022 -3.125613847503 -38.201816885525 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 -530.5204 -530.5184 -530.4151 -530.0068 -529.8694 -529.8432 -529.6418 -30.8089 -30.5110 -30.2513 -29.9902 -29.9438 -29.5504 -29.4852 -16.6915 -16.5356 -16.2805 -15.9603 -15.6929 -15.6339 -15.4375 -13.5531 -12.9502 -12.6472 -12.1124 -11.9876 -11.8453 -11.1074 -10.3904 -10.3275 -10.2268 -9.9132 -9.7928 -9.6848 -9.4130 2.5313 3.7491 3.7726 4.3294 5.5161 5.8354 6.0899 7.6070 7.9417 8.1596 8.6192 9.2177 9.4954 9.8385 21.8638 22.5237 22.9904 23.3781 23.7438 24.2275 24.3817 24.8328 25.2056 25.3742 26.1358 26.6331 26.7613 27.3722 27.7479 28.1398 28.4615 28.7205 28.9468 29.5885 30.0228 31.0499 31.3558 31.4424 32.3241 32.4440 33.0246 33.5831 33.7962 34.4741 35.2833 36.3690 36.8897 38.2521 38.3117 46.2953 47.5924 47.9401 48.1310 48.1929 48.3457 48.3735 48.4789 48.4887 48.6690 48.8522 48.9324 48.9991 49.0543 49.1331 49.2894 49.3571 49.4608 49.9702 50.6266 50.8360 52.7467 52.9386 53.3027 53.7104 54.3176 54.5412 55.2632 66.2734 67.2674 68.2115 68.5235 69.7335 70.0118 70.4199 73.3543 73.7289 73.9659 74.6101 75.1198 75.3533 76.7073 686.6867 689.0928 690.6991 693.6615 694.5803 694.7802 695.9251 -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 -0.893969 0.448401 0.417951 0.422758 -0.883017 0.451880 -0.880450 0.431863 0.439754 0.439186 -0.864771 0.461138 -0.882469 0.442831 0.437790 -0.882248 0.461558 0.429965 -0.892029 0.464231 0.429647 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 8.8940 0.5516 0.5820 0.5772 8.8830 0.5481 8.8804 0.5681 0.5602 0.5608 8.8648 0.5389 8.8825 0.5572 0.5622 8.8822 0.5384 0.5700 8.8920 0.5358 0.5704 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 -0.8940 0.4484 0.4180 0.4228 -0.8830 0.4519 -0.8804 0.4319 0.4398 0.4392 -0.8648 0.4611 -0.8825 0.4428 0.4378 -0.8822 0.4616 0.4300 -0.8920 0.4642 0.4296 1.6251 0.8260 0.8073 0.8019 1.6757 0.8214 1.6589 0.8222 0.8119 0.8251 1.6723 0.8092 1.6623 0.8202 0.8203 1.6727 0.8112 0.7975 1.6642 0.8115 0.7978 1.6251 0.8260 0.8073 0.8019 1.6757 0.8214 1.6589 0.8222 0.8119 0.8251 1.6723 0.8092 1.6623 0.8202 0.8203 1.6727 0.8112 0.7975 1.6642 0.8115 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6541 0.8048 0.1684 0.8016 0.6721 0.7500 0.2077 0.1540 0.7477 0.7176 0.1065 0.6626 0.1761 0.1458 0.7168 0.7340 0.1038 0.6324 0.7943 0.5981 0.7940 0 1 0 2 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007692544 -533.918656529824 0.29719 0.16084 0.45802 -0.31798 0.14284 -0.17514 0.27918 0.01547 0.29464 0.57208 1.45411 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:-2.3729,-1.2111,-.1073;-1.5072,-1.5872,.1755;-3.0015,-1.9331,-.0941;2.4216,2.0018,-.1189;-1.4621,1.4437,.7526;-1.2461,1.414,-.2062;-1.03,.7301,-1.8601;-1.6461,.0114,-1.6657;-2.1118,.7322,.8264;-.1631,.2961,-1.9029;2.5806,1.0942,.1484;1.9835,.9391,.9136;.1005,-1.9946,.6003;.6204,-1.7339,-.1771;.3436,-1.3394,1.2699;1.4462,-.6218,-1.5244;1.9624,.0069,-.9605;2.0519,-.9742,-2.1782;.6575,.5452,1.9527;-.1714,.9308,1.54;.6584,.7999,2.8769; 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 397.8699673867 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 3.070e-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:-2.3729,-1.2111,-.1073;-1.5072,-1.5872,.1755;-3.0015,-1.9331,-.0941;2.4216,2.0018,-.1189;-1.4621,1.4437,.7526;-1.2461,1.414,-.2062;-1.03,.7301,-1.8601;-1.6461,.0114,-1.6657;-2.1118,.7322,.8264;-.1631,.2961,-1.9029;2.5806,1.0942,.1484;1.9835,.9391,.9136;.1005,-1.9946,.6003;.6204,-1.7339,-.1771;.3436,-1.3394,1.2699;1.4462,-.6218,-1.5244;1.9624,.0069,-.9605;2.0519,-.9742,-2.1782;.6575,.5452,1.9527;-.1714,.9308,1.54;.6584,.7999,2.8769; -533.97130173 397.86996739 -931.84126911 -1528.83962128 596.99835217 -1064.72801455 530.75671282 2.00605661 35.000027154193 35.000027154193 70.000054308387 -35.076290568640 -3.125537440030 -38.201828008670 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 -530.5206 -530.5108 -530.4205 -530.0087 -529.8838 -529.8451 -529.6281 -30.8081 -30.5075 -30.2541 -29.9965 -29.9446 -29.5563 -29.4779 -16.6943 -16.5310 -16.2801 -15.9614 -15.6979 -15.6343 -15.4332 -13.5539 -12.9467 -12.6500 -12.1108 -11.9904 -11.8410 -11.1073 -10.3871 -10.3351 -10.2192 -9.9173 -9.7941 -9.6940 -9.4053 2.5315 3.7492 3.7731 4.3398 5.5147 5.8142 6.0940 7.6147 7.9254 8.1611 8.6185 9.2103 9.4939 9.8401 21.8595 22.5381 22.9973 23.3814 23.7543 24.2255 24.3858 24.8385 25.2019 25.3731 26.1409 26.6233 26.7700 27.3683 27.7371 28.1249 28.4538 28.7166 28.9361 29.5997 30.0245 31.0520 31.3470 31.4564 32.3234 32.4514 33.0280 33.5837 33.7890 34.4725 35.2664 36.3651 36.8943 38.2501 38.2726 46.2965 47.5757 47.9372 48.1385 48.1775 48.3565 48.3873 48.4791 48.4825 48.6624 48.8459 48.9324 48.9978 49.0576 49.1342 49.2836 49.3624 49.4690 49.9677 50.6207 50.8533 52.7537 52.9223 53.3055 53.7125 54.3182 54.5389 55.2695 66.2941 67.2260 68.2316 68.5484 69.7519 70.0186 70.4142 73.3513 73.7144 73.9955 74.6034 75.1126 75.3225 76.7133 686.6846 689.0984 690.6817 693.6712 694.5614 694.7764 695.9137 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 -0.893927 0.448370 0.417959 0.423435 -0.882742 0.451994 -0.880677 0.431821 0.439323 0.439668 -0.865650 0.461198 -0.881887 0.442469 0.437441 -0.882194 0.461911 0.429820 -0.892081 0.464209 0.429540 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 8.8939 0.5516 0.5820 0.5766 8.8827 0.5480 8.8807 0.5682 0.5607 0.5603 8.8657 0.5388 8.8819 0.5575 0.5626 8.8822 0.5381 0.5702 8.8921 0.5358 0.5705 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 -0.8939 0.4484 0.4180 0.4234 -0.8827 0.4520 -0.8807 0.4318 0.4393 0.4397 -0.8657 0.4612 -0.8819 0.4425 0.4374 -0.8822 0.4619 0.4298 -0.8921 0.4642 0.4295 1.6250 0.8259 0.8073 0.8014 1.6758 0.8214 1.6589 0.8222 0.8121 0.8246 1.6713 0.8091 1.6626 0.8205 0.8205 1.6729 0.8107 0.7975 1.6638 0.8116 0.7979 1.6250 0.8259 0.8073 0.8014 1.6758 0.8214 1.6589 0.8222 0.8121 0.8246 1.6713 0.8091 1.6626 0.8205 0.8205 1.6729 0.8107 0.7975 1.6638 0.8116 0.7979 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6545 0.8048 0.1680 0.8011 0.6720 0.7505 0.2076 0.1541 0.7478 0.7174 0.1063 0.6628 0.1753 0.1455 0.7171 0.7344 0.1039 0.6326 0.7944 0.5983 0.7941 0 1 0 2 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007686299 -533.918666647432 0.29555 0.16137 0.45692 -0.33882 0.14789 -0.19093 0.31145 0.00829 0.31974 0.58946 1.49829 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:-2.3737,-1.2099,-.1015;-1.506,-1.5898,.1692;-3.0022,-1.9321,-.0938;2.4269,2.0012,-.1179;-1.4632,1.4427,.7528;-1.2466,1.4146,-.206;-1.0299,.7302,-1.8606;-1.646,.0113,-1.6674;-2.1119,.7302,.8255;-.1627,.2966,-1.9019;2.5819,1.0934,.1493;1.9833,.9404,.9136;.0999,-1.9972,.6024;.6189,-1.7371,-.1757;.3433,-1.3412,1.271;1.4471,-.6254,-1.5206;1.9572,.0173,-.9673;2.0526,-.9734,-2.177;.6567,.5436,1.9528;-.1685,.9343,1.5375;.6576,.8005,2.8764; 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 397.8178171097 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 3.077e-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:-2.3737,-1.2099,-.1015;-1.506,-1.5898,.1692;-3.0022,-1.9321,-.0938;2.4269,2.0012,-.1179;-1.4632,1.4427,.7528;-1.2466,1.4146,-.206;-1.0299,.7302,-1.8606;-1.646,.0113,-1.6674;-2.1119,.7302,.8255;-.1627,.2966,-1.9019;2.5819,1.0934,.1493;1.9833,.9404,.9136;.0999,-1.9972,.6024;.6189,-1.7371,-.1757;.3433,-1.3412,1.271;1.4471,-.6254,-1.5206;1.9572,.0173,-.9673;2.0526,-.9734,-2.177;.6567,.5436,1.9528;-.1685,.9343,1.5375;.6576,.8005,2.8764; -533.97129250 397.81781711 -931.78910961 -1528.73519928 596.94608968 -1064.72888973 530.75759723 2.00605492 35.000027401600 35.000027401600 70.000054803200 -35.076374315320 -3.125505109460 -38.201879424779 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 -530.5173 -530.5168 -530.4171 -530.0033 -529.8737 -529.8439 -529.6426 -30.8095 -30.5064 -30.2566 -29.9926 -29.9442 -29.5517 -29.4869 -16.6961 -16.5296 -16.2839 -15.9594 -15.6925 -15.6330 -15.4370 -13.5503 -12.9476 -12.6465 -12.1128 -11.9863 -11.8453 -11.1103 -10.3882 -10.3288 -10.2286 -9.9120 -9.7917 -9.6887 -9.4133 2.5318 3.7504 3.7724 4.3376 5.5142 5.8261 6.0897 7.6029 7.9302 8.1581 8.6118 9.2095 9.4924 9.8356 21.8750 22.5334 22.9979 23.3874 23.7491 24.2249 24.3889 24.8368 25.2085 25.3774 26.1380 26.6321 26.7710 27.3711 27.7562 28.1340 28.4550 28.7138 28.9309 29.5835 30.0158 31.0360 31.3531 31.4405 32.3230 32.4509 33.0202 33.5841 33.7794 34.4683 35.2784 36.3688 36.8748 38.2504 38.3052 46.2906 47.5874 47.9355 48.1355 48.1894 48.3501 48.3762 48.4796 48.4871 48.6650 48.8500 48.9325 48.9940 49.0570 49.1306 49.2912 49.3553 49.4609 49.9696 50.6202 50.8413 52.7459 52.9328 53.3091 53.7116 54.3137 54.5382 55.2682 66.2736 67.2334 68.2637 68.5207 69.7323 70.0070 70.4131 73.3530 73.7113 73.9689 74.6082 75.1108 75.3343 76.6871 686.6841 689.0887 690.6815 693.6552 694.5707 694.7671 695.9110 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 -0.893938 0.448358 0.417942 0.423060 -0.883082 0.451766 -0.880195 0.431590 0.439840 0.439196 -0.864981 0.460982 -0.882007 0.442694 0.437725 -0.882324 0.461665 0.429911 -0.891901 0.464174 0.429526 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 8.8939 0.5516 0.5821 0.5769 8.8831 0.5482 8.8802 0.5684 0.5602 0.5608 8.8650 0.5390 8.8820 0.5573 0.5623 8.8823 0.5383 0.5701 8.8919 0.5358 0.5705 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 -0.8939 0.4484 0.4179 0.4231 -0.8831 0.4518 -0.8802 0.4316 0.4398 0.4392 -0.8650 0.4610 -0.8820 0.4427 0.4377 -0.8823 0.4617 0.4299 -0.8919 0.4642 0.4295 1.6250 0.8260 0.8073 0.8016 1.6755 0.8215 1.6590 0.8223 0.8118 0.8251 1.6720 0.8094 1.6628 0.8202 0.8203 1.6725 0.8111 0.7975 1.6641 0.8116 0.7979 1.6250 0.8260 0.8073 0.8016 1.6755 0.8215 1.6590 0.8223 0.8118 0.8251 1.6720 0.8094 1.6628 0.8202 0.8203 1.6725 0.8111 0.7975 1.6641 0.8116 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6543 0.8048 0.1683 0.8013 0.6726 0.7498 0.2073 0.1536 0.7482 0.7177 0.1064 0.6630 0.1758 0.1456 0.7172 0.7344 0.1035 0.6326 0.7943 0.5985 0.7942 0 1 0 2 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007683930 -533.918679942926 0.29842 0.16120 0.45962 -0.31807 0.14330 -0.17477 0.28039 0.01499 0.29537 0.57362 1.45803 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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.5439,1.952;-.1692,.9331,1.5377;.6581,.8004,2.8757; 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 397.7288736028 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 3.078e-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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.5439,1.952;-.1692,.9331,1.5377;.6581,.8004,2.8757; -533.97124362 397.72887360 -931.70011722 -1528.56028036 596.86016314 -1064.72865780 530.75741418 2.00605518 35.000027586671 35.000027586671 70.000055173342 -35.076318650299 -3.125443104142 -38.201761754441 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 -530.5182 -530.5117 -530.4186 -530.0069 -529.8764 -529.8445 -529.6338 -30.8077 -30.5058 -30.2549 -29.9935 -29.9441 -29.5539 -29.4813 -16.6943 -16.5273 -16.2840 -15.9590 -15.6924 -15.6315 -15.4353 -13.5478 -12.9448 -12.6460 -12.1109 -11.9871 -11.8447 -11.1077 -10.3885 -10.3257 -10.2277 -9.9142 -9.7939 -9.6876 -9.4088 2.5318 3.7500 3.7729 4.3365 5.5119 5.8206 6.0904 7.6030 7.9261 8.1587 8.6089 9.2076 9.4887 9.8334 21.8762 22.5374 22.9967 23.3886 23.7546 24.2293 24.3907 24.8355 25.2094 25.3782 26.1400 26.6328 26.7732 27.3706 27.7438 28.1265 28.4572 28.7170 28.9242 29.5878 30.0161 31.0358 31.3485 31.4343 32.3233 32.4436 33.0197 33.5821 33.7765 34.4698 35.2683 36.3596 36.8806 38.2442 38.2954 46.2911 47.5888 47.9364 48.1363 48.1879 48.3521 48.3786 48.4798 48.4880 48.6666 48.8528 48.9330 48.9930 49.0550 49.1313 49.2838 49.3640 49.4631 49.9690 50.6184 50.8420 52.7551 52.9284 53.3119 53.7068 54.3179 54.5371 55.2688 66.2664 67.2170 68.2574 68.5188 69.7325 70.0061 70.4079 73.3489 73.7171 73.9514 74.6010 75.1069 75.3324 76.6838 686.6810 689.0861 690.6698 693.6483 694.5654 694.7717 695.8986 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 -0.893880 0.448320 0.417950 0.423102 -0.882757 0.451807 -0.880429 0.432014 0.439395 0.439142 -0.865048 0.461021 -0.881800 0.442882 0.437454 -0.882205 0.461634 0.429821 -0.891882 0.464021 0.429438 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 8.8939 0.5517 0.5821 0.5769 8.8828 0.5482 8.8804 0.5680 0.5606 0.5609 8.8650 0.5390 8.8818 0.5571 0.5625 8.8822 0.5384 0.5702 8.8919 0.5360 0.5706 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 -0.8939 0.4483 0.4179 0.4231 -0.8828 0.4518 -0.8804 0.4320 0.4394 0.4391 -0.8650 0.4610 -0.8818 0.4429 0.4375 -0.8822 0.4616 0.4298 -0.8919 0.4640 0.4294 1.6251 0.8260 0.8073 0.8016 1.6758 0.8215 1.6589 0.8219 0.8122 0.8251 1.6719 0.8093 1.6630 0.8201 0.8204 1.6725 0.8111 0.7975 1.6638 0.8118 0.7979 1.6251 0.8260 0.8073 0.8016 1.6758 0.8215 1.6589 0.8219 0.8122 0.8251 1.6719 0.8093 1.6630 0.8201 0.8204 1.6725 0.8111 0.7975 1.6638 0.8118 0.7979 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6545 0.8048 0.1681 0.8013 0.6726 0.7501 0.2073 0.1536 0.7480 0.7178 0.1063 0.6631 0.1756 0.1454 0.7172 0.7348 0.1034 0.6328 0.7944 0.5988 0.7943 0 1 0 2 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007679610 -533.918680922337 0.29779 0.16121 0.45900 -0.31468 0.14228 -0.17240 0.30154 0.01080 0.31234 0.58135 1.47767 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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.5439,1.952;-.1692,.9331,1.5377;.6581,.8004,2.8757; 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 397.7288736028 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 3.078e-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 0.007 sec Total time needed 0.013 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:-2.3727,-1.2117,-.1081;-1.5084,-1.5885,.1777;-3.003,-1.9322,-.0923;2.4303,2.0032,-.1172;-1.4638,1.4431,.7526;-1.2464,1.4153,-.2058;-1.0307,.7306,-1.8616;-1.6465,.0112,-1.6693;-2.1115,.7297,.825;-.1632,.2974,-1.9021;2.5829,1.0944,.149;1.9846,.9415,.9133;.0994,-1.9995,.602;.6191,-1.739,-.1755;.3429,-1.3442,1.2712;1.4469,-.6248,-1.5197;1.9569,.0187,-.9676;2.0521,-.9728,-2.1763;.657,.5439,1.952;-.1692,.9331,1.5377;.6581,.8004,2.8757; -533.97124071 397.72887360 -931.70011431 -1528.56001767 596.85990336 -1064.72846012 530.75721941 2.00605554 35.000027587466 35.000027587466 70.000055174932 -35.076313070021 -3.125442877921 -38.201755947942 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 -530.5180 -530.5092 -530.4198 -530.0063 -529.8768 -529.8442 -529.6335 -30.8076 -30.5055 -30.2548 -29.9935 -29.9440 -29.5538 -29.4811 -16.6941 -16.5270 -16.2840 -15.9589 -15.6924 -15.6313 -15.4351 -13.5476 -12.9444 -12.6460 -12.1108 -11.9869 -11.8445 -11.1076 -10.3884 -10.3251 -10.2277 -9.9141 -9.7936 -9.6878 -9.4085 2.5319 3.7501 3.7730 4.3365 5.5120 5.8206 6.0906 7.6032 7.9262 8.1588 8.6091 9.2077 9.4889 9.8334 21.8763 22.5375 22.9968 23.3887 23.7546 24.2294 24.3908 24.8356 25.2095 25.3782 26.1402 26.6327 26.7733 27.3707 27.7438 28.1264 28.4573 28.7172 28.9243 29.5882 30.0162 31.0363 31.3487 31.4343 32.3233 32.4437 33.0201 33.5822 33.7766 34.4701 35.2684 36.3597 36.8807 38.2443 38.2956 46.2913 47.5890 47.9364 48.1365 48.1880 48.3526 48.3789 48.4800 48.4880 48.6667 48.8528 48.9331 48.9929 49.0551 49.1314 49.2838 49.3641 49.4633 49.9691 50.6186 50.8420 52.7553 52.9286 53.3119 53.7072 54.3180 54.5372 55.2691 66.2666 67.2170 68.2572 68.5191 69.7328 70.0063 70.4080 73.3491 73.7171 73.9514 74.6013 75.1070 75.3328 76.6838 686.6812 689.0867 690.6698 693.6487 694.5653 694.7722 695.8988 -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 -0.893875 0.448318 0.417948 0.423109 -0.882746 0.451806 -0.880433 0.432015 0.439388 0.439140 -0.865068 0.461029 -0.881808 0.442888 0.437450 -0.882170 0.461624 0.429806 -0.891877 0.464019 0.429436 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 8.8939 0.5517 0.5821 0.5769 8.8827 0.5482 8.8804 0.5680 0.5606 0.5609 8.8651 0.5390 8.8818 0.5571 0.5625 8.8822 0.5384 0.5702 8.8919 0.5360 0.5706 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 -0.8939 0.4483 0.4179 0.4231 -0.8827 0.4518 -0.8804 0.4320 0.4394 0.4391 -0.8651 0.4610 -0.8818 0.4429 0.4375 -0.8822 0.4616 0.4298 -0.8919 0.4640 0.4294 1.6251 0.8260 0.8073 0.8016 1.6758 0.8215 1.6589 0.8219 0.8122 0.8251 1.6718 0.8093 1.6629 0.8201 0.8204 1.6725 0.8111 0.7975 1.6638 0.8118 0.7979 1.6251 0.8260 0.8073 0.8016 1.6758 0.8215 1.6589 0.8219 0.8122 0.8251 1.6718 0.8093 1.6629 0.8201 0.8204 1.6725 0.8111 0.7975 1.6638 0.8118 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6545 0.8048 0.1681 0.8013 0.6726 0.7502 0.2073 0.1536 0.7480 0.7178 0.1063 0.6631 0.1756 0.1454 0.7172 0.7348 0.1034 0.6328 0.7944 0.5988 0.7943 0 1 0 2 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007679610 -533.918678014478 0.29779 0.16120 0.45899 -0.31468 0.14226 -0.17242 0.30154 0.01058 0.31211 0.58122 1.47735