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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2033,-1.15,.796;-1.967,-1.6928,.9979;-1.46,-.2139,1.0165;-1.3155,2.6081,-1.6666;-.5545,-.7251,-1.1504;.4327,-1.5084,1.3258;-1.8042,1.3672,1.2272;-1.2938,1.7555,1.9409;2.45,-.6188,-.8044;2.169,-.9955,.0565;-1.4599,1.7862,.3947;2.8461,.2292,-.5955;-.0693,-.2017,-1.8012;.874,-.3618,-1.587;-.7259,2.2266,-1.0143;-.4336,1.3519,-1.3872;1.3895,-1.627,1.4948;1.5293,-2.5731,1.5555; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 292.0367527701 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 3.043e-02 Time for diagonalization 0.004 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 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2033,-1.15,.796;-1.967,-1.6928,.9979;-1.46,-.2139,1.0165;-1.3155,2.6081,-1.6666;-.5545,-.7251,-1.1504;.4327,-1.5084,1.3258;-1.8042,1.3672,1.2272;-1.2938,1.7555,1.9409;2.45,-.6188,-.8044;2.169,-.9955,.0565;-1.4599,1.7862,.3947;2.8461,.2292,-.5955;-.0693,-.2017,-1.8012;.874,-.3618,-1.587;-.7259,2.2266,-1.0143;-.4336,1.3519,-1.3872;1.3895,-1.627,1.4948;1.5293,-2.5731,1.5555; -457.68006577 292.03675277 -749.71681854 -1212.60186265 462.88504411 -912.65716064 454.97709487 2.00594089 30.000000650201 30.000000650201 60.000001300402 -30.072290140375 -2.678421314590 -32.750711454966 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4777 -530.1667 -530.1382 -529.9024 -529.8137 -529.6247 -30.6586 -30.2772 -30.1297 -29.8680 -29.7136 -29.3321 -16.5621 -16.2299 -16.0883 -15.8477 -15.7801 -15.4816 -13.4367 -12.7054 -12.3948 -11.9588 -11.6423 -11.1123 -10.3550 -10.0367 -9.9627 -9.8002 -9.6552 -9.4186 2.8098 3.8370 4.0937 4.5443 4.6978 6.0325 7.9032 8.2072 8.5014 9.2645 9.7806 10.2257 22.3783 22.7185 23.4055 23.5826 24.1458 24.5215 24.8698 25.3775 25.5874 26.1042 26.5451 27.0752 27.4582 27.5817 28.4317 28.8228 28.8640 29.6538 31.2256 31.4244 32.1253 32.3944 32.5797 33.1913 33.4951 34.0525 34.8210 35.3906 37.5157 38.7788 45.9090 48.0325 48.2134 48.3949 48.4302 48.4904 48.6817 48.6970 48.7718 48.8361 48.9304 49.0353 49.2081 49.2729 49.5022 49.5413 49.8936 50.6889 52.0265 52.9812 53.5229 53.9129 54.3913 54.6522 68.0840 68.6936 69.1195 69.2036 69.7814 70.1751 74.0236 74.6856 75.0520 75.3167 76.0953 76.9593 686.2301 690.8730 691.8948 694.8064 695.0557 696.4419 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.889083 0.427232 0.465774 0.419635 0.429521 0.455520 -0.876404 0.421484 -0.866633 0.448326 0.460741 0.416466 -0.892891 0.453042 -0.881489 0.457543 -0.867412 0.418628 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8891 0.5728 0.5342 0.5804 0.5705 0.5445 8.8764 0.5785 8.8666 0.5517 0.5393 0.5835 8.8929 0.5470 8.8815 0.5425 8.8674 0.5814 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8891 0.4272 0.4658 0.4196 0.4295 0.4555 -0.8764 0.4215 -0.8666 0.4483 0.4607 0.4165 -0.8929 0.4530 -0.8815 0.4575 -0.8674 0.4186 1.6605 0.7993 0.8096 0.8045 0.8251 0.8138 1.6593 0.8025 1.6582 0.8226 0.8143 0.8065 1.6544 0.8200 1.6494 0.8182 1.6579 0.8048 1.6605 0.7993 0.8096 0.8045 0.8251 0.8138 1.6593 0.8025 1.6582 0.8226 0.8143 0.8065 1.6544 0.8200 1.6494 0.8182 1.6579 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7969 0.6150 0.1356 0.1918 0.8040 0.7459 0.6757 0.8026 0.6311 0.6731 0.8072 0.1475 0.1485 0.1830 0.6740 0.1888 0.6287 0.8054 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005572726 -457.638695284273 -0.58801 0.04767 -0.54034 -0.27681 0.02572 -0.25109 0.91975 -0.05726 0.86248 1.04828 2.66452 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2027,-1.1505,.7941;-1.9645,-1.695,.9984;-1.4561,-.2144,1.0214;-1.3155,2.61,-1.6708;-.5544,-.7223,-1.152;.4354,-1.5063,1.3339;-1.8044,1.3646,1.2271;-1.3005,1.76,1.9405;2.4472,-.6195,-.8058;2.17,-.9977,.0552;-1.4623,1.7851,.3949;2.8513,.2239,-.5963;-.0696,-.1987,-1.8029;.874,-.3573,-1.5872;-.7289,2.229,-1.0157;-.4351,1.3555,-1.3889;1.3929,-1.6316,1.4953;1.5268,-2.5783,1.5581; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.9441673287 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 3.051e-02 Time for diagonalization 0.004 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 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2027,-1.1505,.7941;-1.9645,-1.695,.9984;-1.4561,-.2144,1.0214;-1.3155,2.61,-1.6708;-.5544,-.7223,-1.152;.4354,-1.5063,1.3339;-1.8044,1.3646,1.2271;-1.3005,1.76,1.9405;2.4472,-.6195,-.8058;2.17,-.9977,.0552;-1.4623,1.7851,.3949;2.8513,.2239,-.5963;-.0696,-.1987,-1.8029;.874,-.3573,-1.5872;-.7289,2.229,-1.0157;-.4351,1.3555,-1.3889;1.3929,-1.6316,1.4953;1.5268,-2.5783,1.5581; -457.68005066 291.94416733 -749.62421799 -1212.42620169 462.80198371 -912.66011822 454.98006756 2.00593429 29.999999177496 29.999999177496 59.999998354993 -30.072701189515 -2.678402775996 -32.751103965510 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4628 -530.1686 -530.1460 -529.8964 -529.8154 -529.6079 -30.6502 -30.2787 -30.1230 -29.8664 -29.7190 -29.3232 -16.5609 -16.2305 -16.0884 -15.8446 -15.7781 -15.4664 -13.4322 -12.7000 -12.3940 -11.9526 -11.6429 -11.1029 -10.3412 -10.0422 -9.9649 -9.7981 -9.6516 -9.4084 2.8159 3.8381 4.1012 4.5484 4.6996 6.0471 7.8862 8.2126 8.5104 9.2579 9.7800 10.2321 22.4012 22.7199 23.4065 23.5774 24.1508 24.5299 24.8640 25.3949 25.5953 26.1056 26.5507 27.0881 27.4493 27.5915 28.4436 28.8174 28.8678 29.6619 31.1954 31.4177 32.1343 32.4177 32.5805 33.1962 33.4894 34.0489 34.8186 35.3859 37.5267 38.7743 45.9116 48.0491 48.2114 48.3930 48.4329 48.4958 48.6800 48.6988 48.7705 48.8343 48.9388 49.0413 49.2088 49.2767 49.5015 49.5414 49.8997 50.6945 52.0589 52.9948 53.5313 53.9072 54.3973 54.6547 68.0838 68.6645 69.1360 69.2181 69.8023 70.1745 73.9979 74.6596 75.0896 75.2874 76.0768 76.9554 686.2338 690.8467 691.8950 694.7727 695.0526 696.4387 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888950 0.427013 0.465823 0.419521 0.429585 0.455217 -0.876533 0.421627 -0.866752 0.448624 0.460925 0.416580 -0.893110 0.453194 -0.881567 0.457486 -0.867464 0.418779 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8889 0.5730 0.5342 0.5805 0.5704 0.5448 8.8765 0.5784 8.8668 0.5514 0.5391 0.5834 8.8931 0.5468 8.8816 0.5425 8.8675 0.5812 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8889 0.4270 0.4658 0.4195 0.4296 0.4552 -0.8765 0.4216 -0.8668 0.4486 0.4609 0.4166 -0.8931 0.4532 -0.8816 0.4575 -0.8675 0.4188 1.6606 0.7995 0.8093 0.8046 0.8250 0.8141 1.6591 0.8024 1.6581 0.8223 0.8142 0.8064 1.6543 0.8197 1.6492 0.8183 1.6577 0.8047 1.6606 0.7995 0.8093 0.8046 0.8250 0.8141 1.6591 0.8024 1.6581 0.8223 0.8142 0.8064 1.6543 0.8197 1.6492 0.8183 1.6577 0.8047 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7970 0.6151 0.1355 0.1914 0.8041 0.7460 0.6762 0.8025 0.6314 0.6733 0.8071 0.1474 0.1480 0.1825 0.6739 0.1887 0.6289 0.8053 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005566907 -457.638712189148 -0.58246 0.04856 -0.53390 -0.26946 0.02544 -0.24402 0.93475 -0.05788 0.87687 1.05522 2.68216 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2004,-1.1496,.7993;-1.9598,-1.6994,.9979;-1.4609,-.2138,1.0207;-1.3171,2.6127,-1.6762;-.5548,-.7173,-1.1543;.4405,-1.5108,1.3358;-1.8048,1.3636,1.2279;-1.3066,1.7678,1.9399;2.4447,-.6221,-.8074;2.1697,-1.0027,.0531;-1.467,1.7841,.3945;2.8585,.2159,-.5961;-.0692,-.1937,-1.8045;.8741,-.353,-1.5869;-.7333,2.2337,-1.0175;-.4372,1.361,-1.3898;1.3971,-1.6365,1.4998;1.5299,-2.5832,1.5629; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.7371064868 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 3.045e-02 Time for diagonalization 0.004 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 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2004,-1.1496,.7993;-1.9598,-1.6994,.9979;-1.4609,-.2138,1.0207;-1.3171,2.6127,-1.6762;-.5548,-.7173,-1.1543;.4405,-1.5108,1.3358;-1.8048,1.3636,1.2279;-1.3066,1.7678,1.9399;2.4447,-.6221,-.8074;2.1697,-1.0027,.0531;-1.467,1.7841,.3945;2.8585,.2159,-.5961;-.0692,-.1937,-1.8045;.8741,-.353,-1.5869;-.7333,2.2337,-1.0175;-.4372,1.361,-1.3898;1.3971,-1.6365,1.4998;1.5299,-2.5832,1.5629; -457.67997498 291.73710649 -749.41708147 -1212.01793951 462.60085804 -912.66034284 454.98036785 2.00593346 29.999999070511 29.999999070511 59.999998141023 -30.072842462221 -2.678314726926 -32.751157189146 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4466 -530.1603 -530.1465 -529.8908 -529.8210 -529.6063 -30.6391 -30.2767 -30.1176 -29.8651 -29.7237 -29.3223 -16.5552 -16.2298 -16.0874 -15.8436 -15.7741 -15.4603 -13.4249 -12.6942 -12.3968 -11.9371 -11.6470 -11.1001 -10.3291 -10.0422 -9.9600 -9.7968 -9.6548 -9.4077 2.8212 3.8381 4.1058 4.5524 4.6991 6.0388 7.8887 8.2148 8.5032 9.2481 9.7980 10.2336 22.4185 22.7190 23.4113 23.5759 24.1578 24.5351 24.8587 25.4077 25.6069 26.1092 26.5523 27.1004 27.4345 27.6080 28.4444 28.8010 28.8551 29.6608 31.2075 31.4356 32.1437 32.4304 32.5774 33.1799 33.4933 34.0456 34.8059 35.3762 37.5155 38.7676 45.9084 48.0516 48.2205 48.4067 48.4340 48.5031 48.6778 48.7061 48.7852 48.8321 48.9404 49.0404 49.2061 49.2760 49.4948 49.5404 49.8995 50.6955 52.0761 53.0129 53.5415 53.9225 54.4035 54.6472 68.0830 68.6659 69.1258 69.2226 69.8184 70.1970 73.9920 74.6709 75.1067 75.2515 76.1158 76.9408 686.2399 690.8396 691.8872 694.7569 695.0605 696.4257 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.889337 0.426646 0.466414 0.419329 0.429009 0.455240 -0.876873 0.422084 -0.866765 0.448535 0.460968 0.416862 -0.892944 0.453467 -0.881403 0.457366 -0.867135 0.418537 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8893 0.5734 0.5336 0.5807 0.5710 0.5448 8.8769 0.5779 8.8668 0.5515 0.5390 0.5831 8.8929 0.5465 8.8814 0.5426 8.8671 0.5815 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8893 0.4266 0.4664 0.4193 0.4290 0.4552 -0.8769 0.4221 -0.8668 0.4485 0.4610 0.4169 -0.8929 0.4535 -0.8814 0.4574 -0.8671 0.4185 1.6597 0.7997 0.8086 0.8048 0.8254 0.8141 1.6586 0.8021 1.6581 0.8224 0.8142 0.8061 1.6542 0.8194 1.6493 0.8183 1.6580 0.8049 1.6597 0.7997 0.8086 0.8048 0.8254 0.8141 1.6586 0.8021 1.6581 0.8224 0.8142 0.8061 1.6542 0.8194 1.6493 0.8183 1.6580 0.8049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7972 0.6149 0.1350 0.1907 0.8044 0.7468 0.6767 0.8022 0.6320 0.6737 0.8069 0.1473 0.1478 0.1820 0.6737 0.1883 0.6295 0.8055 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005557025 -457.638722439212 -0.58177 0.05194 -0.52984 -0.27436 0.02948 -0.24488 0.92075 -0.05362 0.86713 1.04528 2.65688 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.198,-1.1487,.7998;-1.9581,-1.6973,.9988;-1.4554,-.2132,1.0248;-1.3205,2.6137,-1.6785;-.5542,-.7145,-1.1542;.4427,-1.5146,1.3338;-1.8089,1.3637,1.2259;-1.3132,1.7692,1.9396;2.4452,-.6262,-.8079;2.1696,-1.0064,.0525;-1.4706,1.7855,.3936;2.8621,.2106,-.5969;-.0683,-.1908,-1.8041;.8747,-.3511,-1.5863;-.7365,2.2369,-1.0186;-.4374,1.3644,-1.3895;1.3985,-1.639,1.5017;1.5319,-2.5857,1.5649; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.6340160861 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 3.051e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.198,-1.1487,.7998;-1.9581,-1.6973,.9988;-1.4554,-.2132,1.0248;-1.3205,2.6137,-1.6785;-.5542,-.7145,-1.1542;.4427,-1.5146,1.3338;-1.8089,1.3637,1.2259;-1.3132,1.7692,1.9396;2.4452,-.6262,-.8079;2.1696,-1.0064,.0525;-1.4706,1.7855,.3936;2.8621,.2106,-.5969;-.0683,-.1908,-1.8041;.8747,-.3511,-1.5863;-.7365,2.2369,-1.0186;-.4374,1.3644,-1.3895;1.3985,-1.639,1.5017;1.5319,-2.5857,1.5649; -457.67996971 291.63401609 -749.31398580 -1211.81206583 462.49808003 -912.65908620 454.97911649 2.00593621 29.999997369689 29.999997369689 59.999994739377 -30.072623345349 -2.678261623320 -32.750884968669 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4478 -530.1625 -530.1471 -529.8902 -529.8234 -529.6067 -30.6394 -30.2768 -30.1166 -29.8654 -29.7226 -29.3225 -16.5552 -16.2291 -16.0896 -15.8423 -15.7724 -15.4593 -13.4233 -12.6918 -12.3972 -11.9387 -11.6477 -11.1012 -10.3304 -10.0416 -9.9615 -9.7956 -9.6551 -9.4089 2.8209 3.8338 4.1055 4.5495 4.6950 6.0378 7.8883 8.2114 8.4999 9.2447 9.7965 10.2302 22.4196 22.7146 23.4138 23.5754 24.1547 24.5361 24.8619 25.4087 25.6075 26.1168 26.5511 27.0966 27.4379 27.6125 28.4475 28.7975 28.8519 29.6616 31.1925 31.4298 32.1378 32.4320 32.5664 33.1861 33.4933 34.0395 34.7968 35.3722 37.5213 38.7625 45.9041 48.0475 48.2258 48.4065 48.4317 48.5014 48.6793 48.7053 48.7829 48.8318 48.9409 49.0409 49.2043 49.2762 49.4938 49.5404 49.8985 50.6964 52.0763 53.0105 53.5482 53.9188 54.4083 54.6512 68.0818 68.6691 69.1156 69.2111 69.8034 70.1740 73.9979 74.6452 75.1096 75.2398 76.0988 76.9403 686.2353 690.8374 691.8834 694.7548 695.0560 696.4198 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.889257 0.426750 0.466281 0.419349 0.429020 0.455185 -0.876628 0.421920 -0.866655 0.448404 0.460940 0.416845 -0.892931 0.453372 -0.881389 0.457357 -0.867058 0.418493 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8893 0.5733 0.5337 0.5807 0.5710 0.5448 8.8766 0.5781 8.8667 0.5516 0.5391 0.5832 8.8929 0.5466 8.8814 0.5426 8.8671 0.5815 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8893 0.4267 0.4663 0.4193 0.4290 0.4552 -0.8766 0.4219 -0.8667 0.4484 0.4609 0.4168 -0.8929 0.4534 -0.8814 0.4574 -0.8671 0.4185 1.6597 0.7996 0.8088 0.8047 0.8253 0.8141 1.6589 0.8022 1.6582 0.8226 0.8143 0.8062 1.6542 0.8195 1.6493 0.8183 1.6581 0.8049 1.6597 0.7996 0.8088 0.8047 0.8253 0.8141 1.6589 0.8022 1.6582 0.8226 0.8143 0.8062 1.6542 0.8195 1.6493 0.8183 1.6581 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7971 0.6151 0.1350 0.1908 0.8043 0.7468 0.6767 0.8023 0.6322 0.6738 0.8069 0.1472 0.1478 0.1818 0.6738 0.1881 0.6297 0.8056 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005553694 -457.638727461860 -0.57617 0.05038 -0.52579 -0.27554 0.02939 -0.24615 0.92309 -0.05417 0.86892 1.04502 2.65623 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1929,-1.1477,.8021;-1.9537,-1.6962,.9986;-1.4523,-.2127,1.0248;-1.3265,2.6164,-1.6797;-.5528,-.71,-1.1525;.4462,-1.514,1.3386;-1.8151,1.3647,1.2235;-1.3212,1.7711,1.9384;2.4469,-.6333,-.8091;2.1724,-1.0127,.0519;-1.4771,1.788,.3918;2.8677,.2021,-.5987;-.0667,-.1863,-1.8022;.8759,-.349,-1.5856;-.7412,2.2413,-1.0198;-.4396,1.3693,-1.39;1.4023,-1.6434,1.5013;1.5312,-2.5909,1.5659; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.4945947141 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 3.057e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1929,-1.1477,.8021;-1.9537,-1.6962,.9986;-1.4523,-.2127,1.0248;-1.3265,2.6164,-1.6797;-.5528,-.71,-1.1525;.4462,-1.514,1.3386;-1.8151,1.3647,1.2235;-1.3212,1.7711,1.9384;2.4469,-.6333,-.8091;2.1724,-1.0127,.0519;-1.4771,1.788,.3918;2.8677,.2021,-.5987;-.0667,-.1863,-1.8022;.8759,-.349,-1.5856;-.7412,2.2413,-1.0198;-.4396,1.3693,-1.39;1.4023,-1.6434,1.5013;1.5312,-2.5909,1.5659; -457.67996912 291.49459471 -749.17456384 -1211.53533705 462.36077322 -912.65742251 454.97745339 2.00593989 29.999996386138 29.999996386138 59.999992772276 -30.072398438222 -2.678209364776 -32.750607802998 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4543 -530.1607 -530.1470 -529.8901 -529.8192 -529.6051 -30.6416 -30.2731 -30.1165 -29.8640 -29.7185 -29.3221 -16.5540 -16.2273 -16.0906 -15.8390 -15.7713 -15.4575 -13.4232 -12.6913 -12.3976 -11.9388 -11.6438 -11.0986 -10.3350 -10.0418 -9.9597 -9.7940 -9.6514 -9.4085 2.8204 3.8307 4.1058 4.5484 4.6924 6.0371 7.8854 8.2070 8.4978 9.2454 9.7914 10.2280 22.4176 22.7163 23.4212 23.5730 24.1519 24.5345 24.8675 25.4064 25.6006 26.1229 26.5501 27.0978 27.4385 27.6079 28.4526 28.7928 28.8496 29.6662 31.1901 31.4307 32.1289 32.4318 32.5619 33.1915 33.4965 34.0411 34.7847 35.3575 37.5231 38.7641 45.8989 48.0470 48.2263 48.4015 48.4313 48.5032 48.6823 48.7043 48.7822 48.8351 48.9424 49.0435 49.2078 49.2775 49.4951 49.5402 49.8959 50.6981 52.0735 53.0076 53.5527 53.9213 54.4100 54.6497 68.0763 68.6593 69.1063 69.2031 69.7872 70.1550 73.9994 74.6310 75.1103 75.2529 76.0781 76.9157 686.2314 690.8269 691.8827 694.7510 695.0434 696.4100 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.889061 0.426801 0.466086 0.419308 0.428965 0.455326 -0.876505 0.421798 -0.866675 0.448547 0.460812 0.416673 -0.892978 0.453364 -0.881291 0.457445 -0.867112 0.418497 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8891 0.5732 0.5339 0.5807 0.5710 0.5447 8.8765 0.5782 8.8667 0.5515 0.5392 0.5833 8.8930 0.5466 8.8813 0.5426 8.8671 0.5815 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8891 0.4268 0.4661 0.4193 0.4290 0.4553 -0.8765 0.4218 -0.8667 0.4485 0.4608 0.4167 -0.8930 0.4534 -0.8813 0.4574 -0.8671 0.4185 1.6600 0.7996 0.8091 0.8048 0.8254 0.8139 1.6590 0.8023 1.6581 0.8224 0.8145 0.8063 1.6540 0.8196 1.6495 0.8182 1.6580 0.8049 1.6600 0.7996 0.8091 0.8048 0.8254 0.8139 1.6590 0.8023 1.6581 0.8224 0.8145 0.8063 1.6540 0.8196 1.6495 0.8182 1.6580 0.8049 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7971 0.6156 0.1348 0.1906 0.8043 0.7469 0.6767 0.8024 0.6324 0.6737 0.8070 0.1472 0.1478 0.1817 0.6740 0.1877 0.6299 0.8055 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005548655 -457.638732831558 -0.57967 0.05026 -0.52941 -0.27398 0.02766 -0.24632 0.92556 -0.05467 0.87089 1.04852 2.66514 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1861,-1.1449,.8051;-1.9466,-1.6946,.9993;-1.4497,-.2107,1.0255;-1.3366,2.6193,-1.6834;-.5494,-.7031,-1.1488;.4525,-1.5164,1.3412;-1.8251,1.3667,1.2207;-1.3358,1.7769,1.9362;2.4501,-.6449,-.8118;2.1764,-1.0254,.0492;-1.4877,1.7913,.3897;2.8787,.1859,-.6;-.0642,-.1781,-1.7981;.8784,-.3441,-1.5846;-.751,2.2484,-1.0215;-.4419,1.3784,-1.3898;1.4084,-1.6502,1.5024;1.5332,-2.598,1.568; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.2563131068 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 3.065e-02 Time for diagonalization 0.004 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1861,-1.1449,.8051;-1.9466,-1.6946,.9993;-1.4497,-.2107,1.0255;-1.3366,2.6193,-1.6834;-.5494,-.7031,-1.1488;.4525,-1.5164,1.3412;-1.8251,1.3667,1.2207;-1.3358,1.7769,1.9362;2.4501,-.6449,-.8118;2.1764,-1.0254,.0492;-1.4877,1.7913,.3897;2.8787,.1859,-.6;-.0642,-.1781,-1.7981;.8784,-.3441,-1.5846;-.751,2.2484,-1.0215;-.4419,1.3784,-1.3898;1.4084,-1.6502,1.5024;1.5332,-2.598,1.568; -457.67995721 291.25631311 -748.93627031 -1211.06071345 462.12444314 -912.65717621 454.97721900 2.00594038 29.999994730150 29.999994730150 59.999989460299 -30.072395024292 -2.678150090993 -32.750545115285 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4597 -530.1610 -530.1425 -529.8858 -529.8161 -529.6025 -30.6425 -30.2717 -30.1159 -29.8637 -29.7166 -29.3210 -16.5490 -16.2272 -16.0920 -15.8368 -15.7702 -15.4519 -13.4236 -12.6904 -12.3993 -11.9382 -11.6416 -11.0951 -10.3386 -10.0402 -9.9590 -9.7920 -9.6476 -9.4078 2.8221 3.8287 4.1086 4.5515 4.6921 6.0384 7.8802 8.2025 8.4958 9.2402 9.7842 10.2261 22.4180 22.7141 23.4324 23.5694 24.1512 24.5290 24.8779 25.4075 25.6004 26.1368 26.5551 27.0989 27.4428 27.6137 28.4609 28.7828 28.8543 29.6724 31.1895 31.4312 32.1243 32.4360 32.5520 33.1907 33.5034 34.0402 34.7637 35.3420 37.5267 38.7585 45.8906 48.0383 48.2297 48.3989 48.4299 48.5032 48.6841 48.7060 48.7814 48.8355 48.9432 49.0462 49.2092 49.2791 49.4932 49.5434 49.8961 50.7052 52.0705 53.0083 53.5628 53.9241 54.4157 54.6539 68.0680 68.6552 69.1090 69.2059 69.7715 70.1314 73.9902 74.6145 75.1057 75.2545 76.0576 76.8939 686.2287 690.8076 691.8850 694.7404 695.0225 696.3959 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888806 0.426792 0.465982 0.419279 0.428916 0.455420 -0.876468 0.421723 -0.866710 0.448468 0.460721 0.416592 -0.893172 0.453309 -0.881172 0.457658 -0.866979 0.418448 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8888 0.5732 0.5340 0.5807 0.5711 0.5446 8.8765 0.5783 8.8667 0.5515 0.5393 0.5834 8.8932 0.5467 8.8812 0.5423 8.8670 0.5816 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8888 0.4268 0.4660 0.4193 0.4289 0.4554 -0.8765 0.4217 -0.8667 0.4485 0.4607 0.4166 -0.8932 0.4533 -0.8812 0.4577 -0.8670 0.4184 1.6603 0.7995 0.8094 0.8048 0.8254 0.8138 1.6591 0.8024 1.6579 0.8225 0.8146 0.8063 1.6536 0.8196 1.6497 0.8179 1.6582 0.8050 1.6603 0.7995 0.8094 0.8048 0.8254 0.8138 1.6591 0.8024 1.6579 0.8225 0.8146 0.8063 1.6536 0.8196 1.6497 0.8179 1.6582 0.8050 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.6162 0.1345 0.1903 0.8044 0.7469 0.6769 0.8025 0.6328 0.6738 0.8071 0.1469 0.1478 0.1815 0.6744 0.1870 0.6304 0.8056 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005539759 -457.638738322894 -0.57637 0.04941 -0.52696 -0.27860 0.02752 -0.25108 0.92296 -0.05387 0.86909 1.04693 2.66108 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1452;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.1083308663 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 3.067e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1452;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; -457.67995201 291.10833087 -748.78828287 -1210.76264201 461.97435914 -912.65819334 454.97824133 2.00593811 29.999993505706 29.999993505706 59.999987011413 -30.072515877644 -2.678134238801 -32.750650116445 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4626 -530.1611 -530.1418 -529.8882 -529.8137 -529.6029 -30.6435 -30.2733 -30.1179 -29.8644 -29.7182 -29.3226 -16.5472 -16.2297 -16.0937 -15.8380 -15.7711 -15.4484 -13.4263 -12.6921 -12.3993 -11.9384 -11.6417 -11.0965 -10.3405 -10.0406 -9.9590 -9.7932 -9.6471 -9.4102 2.8223 3.8265 4.1104 4.5536 4.6910 6.0381 7.8783 8.2013 8.4964 9.2402 9.7839 10.2266 22.4181 22.7170 23.4345 23.5643 24.1508 24.5271 24.8823 25.4084 25.6018 26.1442 26.5588 27.0991 27.4433 27.6187 28.4692 28.7805 28.8560 29.6733 31.1933 31.4326 32.1251 32.4452 32.5518 33.1861 33.5070 34.0350 34.7502 35.3316 37.5324 38.7521 45.8859 48.0322 48.2312 48.3976 48.4267 48.5016 48.6832 48.7046 48.7809 48.8365 48.9422 49.0483 49.2106 49.2780 49.4946 49.5409 49.8914 50.7127 52.0704 53.0104 53.5626 53.9264 54.4259 54.6596 68.0746 68.6523 69.1156 69.2160 69.7666 70.1271 73.9971 74.6225 75.1004 75.2544 76.0579 76.8852 686.2270 690.8020 691.8933 694.7410 695.0217 696.3962 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888781 0.426795 0.465970 0.419263 0.428814 0.455486 -0.876514 0.421774 -0.866662 0.448403 0.460599 0.416528 -0.893289 0.453222 -0.881013 0.457778 -0.866866 0.418491 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8888 0.5732 0.5340 0.5807 0.5712 0.5445 8.8765 0.5782 8.8667 0.5516 0.5394 0.5835 8.8933 0.5468 8.8810 0.5422 8.8669 0.5815 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8888 0.4268 0.4660 0.4193 0.4288 0.4555 -0.8765 0.4218 -0.8667 0.4484 0.4606 0.4165 -0.8933 0.4532 -0.8810 0.4578 -0.8669 0.4185 1.6604 0.7995 0.8094 0.8048 0.8255 0.8136 1.6590 0.8023 1.6579 0.8226 0.8147 0.8064 1.6533 0.8198 1.6499 0.8178 1.6585 0.8049 1.6604 0.7995 0.8094 0.8048 0.8255 0.8136 1.6590 0.8023 1.6579 0.8226 0.8147 0.8064 1.6533 0.8198 1.6499 0.8178 1.6585 0.8049 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7972 0.6163 0.1342 0.1902 0.8044 0.7468 0.6771 0.8025 0.6329 0.6738 0.8072 0.1469 0.1479 0.1815 0.6746 0.1866 0.6307 0.8055 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005534780 -457.638738746998 -0.58149 0.05043 -0.53106 -0.27684 0.02763 -0.24921 0.92079 -0.05297 0.86782 1.04749 2.66250 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1452;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 291.1083308663 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 3.067e-02 Time for diagonalization 0.003 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 0.010 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1827,-1.1421,.8071;-1.9429,-1.6929,.9997;-1.4493,-.2085,1.0261;-1.3436,2.6208,-1.6843;-.5461,-.6975,-1.1452;.4567,-1.5172,1.3411;-1.8318,1.3681,1.2196;-1.3454,1.7827,1.9343;2.4546,-.6533,-.8138;2.1787,-1.032,.0471;-1.4957,1.7923,.3878;2.8885,.1744,-.6017;-.0606,-.1734,-1.795;.8818,-.3415,-1.5823;-.7575,2.2518,-1.0218;-.4467,1.3824,-1.3891;1.4121,-1.6546,1.5016;1.5334,-2.6028,1.5679; -457.67995653 291.10833087 -748.78828740 -1210.76288885 461.97460146 -912.65848469 454.97852816 2.00593749 29.999993506116 29.999993506116 59.999987012232 -30.072524097090 -2.678134507929 -32.750658605019 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4627 -530.1622 -530.1419 -529.8904 -529.8116 -529.6040 -30.6437 -30.2735 -30.1181 -29.8645 -29.7181 -29.3230 -16.5473 -16.2299 -16.0939 -15.8380 -15.7712 -15.4486 -13.4264 -12.6924 -12.3993 -11.9387 -11.6417 -11.0967 -10.3407 -10.0406 -9.9592 -9.7938 -9.6469 -9.4104 2.8222 3.8264 4.1103 4.5536 4.6910 6.0380 7.8782 8.2013 8.4962 9.2401 9.7839 10.2263 22.4180 22.7169 23.4344 23.5643 24.1506 24.5270 24.8822 25.4082 25.6016 26.1440 26.5590 27.0991 27.4432 27.6185 28.4691 28.7803 28.8559 29.6732 31.1931 31.4326 32.1247 32.4452 32.5516 33.1861 33.5068 34.0351 34.7500 35.3313 37.5322 38.7520 45.8858 48.0321 48.2311 48.3974 48.4265 48.5014 48.6830 48.7043 48.7807 48.8368 48.9420 49.0480 49.2108 49.2777 49.4947 49.5407 49.8909 50.7125 52.0706 53.0101 53.5624 53.9262 54.4258 54.6597 68.0745 68.6521 69.1156 69.2161 69.7664 70.1267 73.9970 74.6224 75.1003 75.2546 76.0576 76.8850 686.2266 690.8020 691.8927 694.7407 695.0215 696.3953 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.888780 0.426796 0.465968 0.419277 0.428818 0.455494 -0.876511 0.421775 -0.866632 0.448393 0.460600 0.416516 -0.893303 0.453225 -0.881041 0.457792 -0.866884 0.418498 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8888 0.5732 0.5340 0.5807 0.5712 0.5445 8.8765 0.5782 8.8666 0.5516 0.5394 0.5835 8.8933 0.5468 8.8810 0.5422 8.8669 0.5815 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8888 0.4268 0.4660 0.4193 0.4288 0.4555 -0.8765 0.4218 -0.8666 0.4484 0.4606 0.4165 -0.8933 0.4532 -0.8810 0.4578 -0.8669 0.4185 1.6604 0.7995 0.8094 0.8048 0.8255 0.8136 1.6590 0.8023 1.6580 0.8226 0.8147 0.8064 1.6533 0.8198 1.6499 0.8178 1.6584 0.8049 1.6604 0.7995 0.8094 0.8048 0.8255 0.8136 1.6590 0.8023 1.6580 0.8226 0.8147 0.8064 1.6533 0.8198 1.6499 0.8178 1.6584 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.6163 0.1342 0.1902 0.8044 0.7468 0.6771 0.8025 0.6329 0.6738 0.8072 0.1469 0.1479 0.1815 0.6746 0.1866 0.6307 0.8055 0 1 0 2 0 5 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005534780 -457.638743270415 -0.58149 0.05047 -0.53102 -0.27684 0.02759 -0.24925 0.92079 -0.05297 0.86782 1.04748 2.66248