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:-2.3131,.7634,1.0458;-1.8393,1.2952,.3592;-3.1772,.5816,.6742;-1.0346,-1.2646,2.874;.9382,-3.0953,.5033;.9785,1.1623,-2.9063;-1.1451,2.2103,-.8387;-.9275,3.0945,-.5406;2.3486,-.7193,-.9875;1.864,-1.268,-.3219;-.3196,1.8645,-1.2608;3.1827,-.4933,-.5735;1.1423,-2.2184,.8308;.3033,-1.887,1.2371;-1.1321,-1.4305,1.9356;-1.5589,-.6168,1.5685;1.097,1.3899,-1.9831;1.5577,.6137,-1.578; 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 274.4663223074 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.939e-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:-2.3131,.7634,1.0458;-1.8393,1.2952,.3592;-3.1772,.5816,.6742;-1.0346,-1.2646,2.874;.9382,-3.0953,.5033;.9785,1.1623,-2.9063;-1.1451,2.2103,-.8387;-.9275,3.0945,-.5406;2.3486,-.7193,-.9875;1.864,-1.268,-.3219;-.3196,1.8645,-1.2608;3.1827,-.4933,-.5735;1.1423,-2.2184,.8308;.3033,-1.887,1.2371;-1.1321,-1.4305,1.9356;-1.5589,-.6168,1.5685;1.097,1.3899,-1.9831;1.5577,.6137,-1.578; -457.67615345 274.46632231 -732.14247575 -1177.84396295 445.70148719 -912.68130917 455.00515573 2.00587026 30.000072198816 30.000072198816 60.000144397632 -30.081595792171 -2.678655308000 -32.760251100171 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 -529.8220 -529.8187 -529.8173 -529.8159 -529.8155 -529.8138 -30.2812 -30.0558 -30.0508 -29.5712 -29.5678 -29.3108 -15.9675 -15.8677 -15.8544 -15.8030 -15.7924 -15.7842 -13.2642 -12.6903 -12.6799 -11.3699 -11.3581 -10.7146 -9.7523 -9.7467 -9.7424 -9.7405 -9.6888 -9.6117 3.3542 3.9835 3.9851 4.8166 4.8179 5.1260 7.6660 8.5821 8.5888 10.1411 10.1463 11.0284 23.0632 23.0799 23.3178 23.3408 23.5869 23.6146 25.1032 26.0867 26.1018 26.1136 26.1302 26.4701 27.8911 28.1321 28.1434 28.3002 28.3190 29.2347 31.7076 31.7478 32.5025 32.5487 32.9071 33.2047 34.2088 34.2441 34.4431 35.2659 35.2991 37.2767 46.3615 48.3841 48.5393 48.5615 48.5887 48.5987 48.8589 48.9543 48.9601 49.0661 49.0725 49.0855 49.2113 49.3489 49.3636 49.9337 49.9362 49.9657 52.3611 53.5257 53.5545 53.8380 54.2808 54.3335 69.0929 69.3228 69.3815 69.4197 69.4322 69.4532 75.6956 76.3672 76.3757 77.0428 77.1146 77.1746 686.8022 691.2027 691.2179 695.7932 695.8107 696.6072 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 -0.883824 0.466147 0.418242 0.418039 0.418426 0.418296 -0.884747 0.418308 -0.884068 0.466086 0.465983 0.418276 -0.884677 0.465769 -0.883975 0.465897 -0.884087 0.465909 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 8.8838 0.5339 0.5818 0.5820 0.5816 0.5817 8.8847 0.5817 8.8841 0.5339 0.5340 0.5817 8.8847 0.5342 8.8840 0.5341 8.8841 0.5341 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 -0.8838 0.4661 0.4182 0.4180 0.4184 0.4183 -0.8847 0.4183 -0.8841 0.4661 0.4660 0.4183 -0.8847 0.4658 -0.8840 0.4659 -0.8841 0.4659 1.6461 0.8088 0.8047 0.8049 0.8046 0.8047 1.6446 0.8047 1.6456 0.8087 0.8091 0.8047 1.6445 0.8093 1.6457 0.8089 1.6457 0.8089 1.6461 0.8088 0.8047 0.8049 0.8046 0.8047 1.6446 0.8047 1.6456 0.8087 0.8091 0.8047 1.6445 0.8093 1.6457 0.8089 1.6457 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1691 0.1683 0.8050 0.8047 0.8049 0.8048 0.6399 0.6404 0.8048 0.1688 0.1682 0.1691 0.6400 0.1692 0.6398 0.6401 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004682476 -457.637496102767 -0.02338 0.00321 -0.02017 -0.00354 0.00089 -0.00266 0.02449 -0.00435 0.02014 0.02863 0.07276 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:-2.3114,.7648,1.048;-1.8351,1.2897,.3583;-3.1753,.582,.6758;-1.0353,-1.2606,2.8738;.9372,-3.0925,.5047;.9805,1.1662,-2.9032;-1.1444,2.2086,-.8376;-.926,3.0933,-.5418;2.3484,-.7185,-.9888;1.8631,-1.2714,-.3279;-.3222,1.8638,-1.2657;3.1823,-.4958,-.5731;1.1431,-2.2152,.8305;.3062,-1.8826,1.239;-1.1304,-1.43,1.9355;-1.5665,-.623,1.5652;1.0994,1.392,-1.9797;1.5517,.6114,-1.5746; 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 274.5680570237 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.935e-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 0.011 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:-2.3114,.7648,1.048;-1.8351,1.2897,.3583;-3.1753,.582,.6758;-1.0353,-1.2606,2.8738;.9372,-3.0925,.5047;.9805,1.1662,-2.9032;-1.1444,2.2086,-.8376;-.926,3.0933,-.5418;2.3484,-.7185,-.9888;1.8631,-1.2714,-.3279;-.3222,1.8638,-1.2657;3.1823,-.4958,-.5731;1.1431,-2.2152,.8305;.3062,-1.8826,1.239;-1.1304,-1.43,1.9355;-1.5665,-.623,1.5652;1.0994,1.392,-1.9797;1.5517,.6114,-1.5746; -457.67616253 274.56805702 -732.24421955 -1178.04478856 445.80056900 -912.68615033 455.00998780 2.00585960 30.000072044472 30.000072044472 60.000144088943 -30.082218570658 -2.678742835817 -32.760961406474 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 -529.8237 -529.8185 -529.8167 -529.8150 -529.8145 -529.8115 -30.2847 -30.0587 -30.0537 -29.5730 -29.5689 -29.3114 -15.9726 -15.8715 -15.8580 -15.8053 -15.7951 -15.7868 -13.2669 -12.6934 -12.6812 -11.3707 -11.3569 -10.7127 -9.7539 -9.7489 -9.7427 -9.7381 -9.6886 -9.6140 3.3548 3.9835 3.9860 4.8166 4.8179 5.1259 7.6685 8.5870 8.5958 10.1486 10.1559 11.0376 23.0513 23.0748 23.3116 23.3388 23.5818 23.6000 25.1034 26.0857 26.0924 26.1079 26.1315 26.4642 27.8876 28.1355 28.1433 28.3042 28.3282 29.2403 31.7137 31.7403 32.5074 32.5510 32.9071 33.2095 34.2104 34.2500 34.4518 35.2646 35.3176 37.2931 46.3720 48.3759 48.5456 48.5700 48.5894 48.5963 48.8561 48.9508 48.9573 49.0663 49.0698 49.0835 49.2096 49.3500 49.3645 49.9383 49.9455 49.9727 52.3511 53.5241 53.5514 53.8411 54.2846 54.3379 69.0928 69.2970 69.3646 69.3838 69.4288 69.4466 75.7115 76.3774 76.4131 77.0808 77.1498 77.2066 686.8060 691.2100 691.2254 695.8030 695.8187 696.6128 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 -0.883401 0.466291 0.417945 0.418218 0.418305 0.418042 -0.885080 0.418551 -0.884319 0.466096 0.465801 0.418550 -0.884660 0.465956 -0.884223 0.465687 -0.883810 0.466051 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 8.8834 0.5337 0.5821 0.5818 0.5817 0.5820 8.8851 0.5814 8.8843 0.5339 0.5342 0.5814 8.8847 0.5340 8.8842 0.5343 8.8838 0.5339 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 -0.8834 0.4663 0.4179 0.4182 0.4183 0.4180 -0.8851 0.4186 -0.8843 0.4661 0.4658 0.4186 -0.8847 0.4660 -0.8842 0.4657 -0.8838 0.4661 1.6468 0.8086 0.8049 0.8048 0.8047 0.8049 1.6442 0.8045 1.6453 0.8088 0.8094 0.8046 1.6446 0.8092 1.6455 0.8093 1.6462 0.8088 1.6468 0.8086 0.8049 0.8048 0.8047 0.8049 1.6442 0.8045 1.6453 0.8088 0.8094 0.8046 1.6446 0.8092 1.6455 0.8093 1.6462 0.8088 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6405 0.8051 0.1696 0.1681 0.8049 0.8048 0.8051 0.8046 0.6398 0.6404 0.8046 0.1688 0.1683 0.1696 0.6400 0.1691 0.6398 0.6400 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004685968 -457.637482128426 -0.04056 0.00720 -0.03336 -0.01878 0.00436 -0.01441 0.01253 -0.00116 0.01136 0.03808 0.09678 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:-2.3123,.7634,1.0473;-1.8362,1.2926,.3608;-3.176,.5818,.6741;-1.0349,-1.2618,2.8736;.9367,-3.0922,.5051;.9818,1.166,-2.9033;-1.1454,2.2069,-.839;-.9281,3.0918,-.5427;2.3471,-.72,-.9901;1.8613,-1.2684,-.3262;-.3207,1.8616,-1.2614;3.1818,-.4973,-.5758;1.1424,-2.2148,.8305;.3053,-1.8822,1.2388;-1.1318,-1.4307,1.9353;-1.5613,-.6201,1.5657;1.0987,1.3916,-1.9794;1.5566,.6141,-1.5749; 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 274.5931903760 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.934e-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 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:-2.3123,.7634,1.0473;-1.8362,1.2926,.3608;-3.176,.5818,.6741;-1.0349,-1.2618,2.8736;.9367,-3.0922,.5051;.9818,1.166,-2.9033;-1.1454,2.2069,-.839;-.9281,3.0918,-.5427;2.3471,-.72,-.9901;1.8613,-1.2684,-.3262;-.3207,1.8616,-1.2614;3.1818,-.4973,-.5758;1.1424,-2.2148,.8305;.3053,-1.8822,1.2388;-1.1318,-1.4307,1.9353;-1.5613,-.6201,1.5657;1.0987,1.3916,-1.9794;1.5566,.6141,-1.5749; -457.67617629 274.59319038 -732.26936667 -1178.09257506 445.82320839 -912.68737745 455.01120115 2.00585694 30.000072016316 30.000072016316 60.000144032632 -30.082388511288 -2.678768385140 -32.761156896428 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 -529.8220 -529.8183 -529.8178 -529.8148 -529.8142 -529.8109 -30.2862 -30.0599 -30.0551 -29.5740 -29.5698 -29.3122 -15.9723 -15.8723 -15.8579 -15.8068 -15.7967 -15.7876 -13.2678 -12.6938 -12.6822 -11.3709 -11.3584 -10.7143 -9.7533 -9.7472 -9.7442 -9.7412 -9.6901 -9.6124 3.3550 3.9838 3.9861 4.8166 4.8180 5.1260 7.6686 8.5895 8.5980 10.1523 10.1576 11.0400 23.0576 23.0701 23.3097 23.3352 23.5775 23.6036 25.1053 26.0831 26.0977 26.1125 26.1279 26.4602 27.8872 28.1347 28.1457 28.3090 28.3297 29.2462 31.7068 31.7451 32.5071 32.5535 32.9065 33.2090 34.2127 34.2515 34.4566 35.2671 35.3087 37.2882 46.3742 48.3744 48.5474 48.5725 48.5848 48.5946 48.8545 48.9500 48.9565 49.0641 49.0700 49.0823 49.2094 49.3500 49.3650 49.9388 49.9445 49.9716 52.3529 53.5255 53.5548 53.8386 54.2831 54.3402 69.0902 69.3000 69.3645 69.3917 69.4269 69.4445 75.7234 76.3989 76.4167 77.0729 77.1522 77.2119 686.8080 691.2128 691.2311 695.8061 695.8264 696.6158 -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 -0.883641 0.466151 0.418154 0.418092 0.418414 0.418227 -0.884846 0.418348 -0.884125 0.466126 0.465946 0.418383 -0.884710 0.465787 -0.883979 0.465787 -0.884083 0.465969 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 8.8836 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8841 0.5339 0.5341 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5340 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 -0.8836 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8841 0.4661 0.4659 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4660 1.6464 0.8088 0.8048 0.8048 0.8046 0.8048 1.6445 0.8046 1.6456 0.8088 0.8093 0.8047 1.6445 0.8093 1.6458 0.8092 1.6458 0.8089 1.6464 0.8088 0.8048 0.8048 0.8046 0.8048 1.6445 0.8046 1.6456 0.8088 0.8093 0.8047 1.6445 0.8093 1.6458 0.8092 1.6458 0.8089 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6405 0.8050 0.1694 0.1683 0.8050 0.8047 0.8049 0.8048 0.6399 0.6403 0.8048 0.1690 0.1683 0.1694 0.6400 0.1693 0.6398 0.6399 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687093 -457.637492548346 -0.02607 0.00442 -0.02165 -0.00578 0.00133 -0.00445 0.02038 -0.00310 0.01728 0.02806 0.07131 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:-2.313,.7631,1.0475;-1.8371,1.2914,.36;-3.1768,.5815,.6747;-1.0349,-1.2616,2.8745;.9374,-3.0919,.506;.9838,1.1687,-2.903;-1.1455,2.206,-.8389;-.9291,3.0913,-.5433;2.3471,-.7208,-.9913;1.8614,-1.2688,-.3265;-.3204,1.8615,-1.2618;3.1824,-.4988,-.5779;1.1422,-2.2142,.831;.3038,-1.8819,1.2372;-1.1319,-1.4304,1.9364;-1.5615,-.6194,1.5674;1.1002,1.3927,-1.9787;1.5571,.6138,-1.575; 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 274.5733777494 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.935e-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:-2.313,.7631,1.0475;-1.8371,1.2914,.36;-3.1768,.5815,.6747;-1.0349,-1.2616,2.8745;.9374,-3.0919,.506;.9838,1.1687,-2.903;-1.1455,2.206,-.8389;-.9291,3.0913,-.5433;2.3471,-.7208,-.9913;1.8614,-1.2688,-.3265;-.3204,1.8615,-1.2618;3.1824,-.4988,-.5779;1.1422,-2.2142,.831;.3038,-1.8819,1.2372;-1.1319,-1.4304,1.9364;-1.5615,-.6194,1.5674;1.1002,1.3927,-1.9787;1.5571,.6138,-1.575; -457.67614478 274.57337775 -732.24952253 -1178.05308571 445.80356318 -912.68561701 455.00947223 2.00586070 30.000071901142 30.000071901142 60.000143802283 -30.082271848223 -2.678755660751 -32.761027508974 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 -529.8250 -529.8166 -529.8155 -529.8139 -529.8119 -529.8092 -30.2851 -30.0594 -30.0536 -29.5734 -29.5688 -29.3115 -15.9694 -15.8702 -15.8552 -15.8055 -15.7955 -15.7855 -13.2676 -12.6939 -12.6820 -11.3711 -11.3586 -10.7147 -9.7527 -9.7460 -9.7435 -9.7412 -9.6902 -9.6106 3.3551 3.9840 3.9864 4.8170 4.8186 5.1265 7.6681 8.5884 8.5969 10.1505 10.1556 11.0375 23.0555 23.0751 23.3079 23.3338 23.5786 23.6068 25.1063 26.0855 26.0999 26.1135 26.1297 26.4597 27.8894 28.1354 28.1469 28.3106 28.3315 29.2495 31.7052 31.7464 32.5053 32.5532 32.9078 33.2070 34.2132 34.2527 34.4560 35.2653 35.3074 37.2822 46.3721 48.3751 48.5447 48.5706 48.5845 48.5948 48.8558 48.9510 48.9584 49.0644 49.0713 49.0827 49.2107 49.3501 49.3656 49.9377 49.9429 49.9703 52.3543 53.5247 53.5547 53.8364 54.2796 54.3396 69.0913 69.3083 69.3713 69.4015 69.4286 69.4468 75.7196 76.3946 76.4099 77.0601 77.1407 77.2040 686.8078 691.2117 691.2310 695.8055 695.8269 696.6164 -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 -0.883696 0.466196 0.418157 0.418086 0.418374 0.418192 -0.884838 0.418330 -0.884083 0.466122 0.465952 0.418363 -0.884696 0.465813 -0.883973 0.465795 -0.884098 0.466003 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8841 0.5339 0.5340 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5340 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8841 0.4661 0.4660 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4660 1.6464 0.8087 0.8048 0.8048 0.8046 0.8048 1.6445 0.8047 1.6456 0.8087 0.8092 0.8047 1.6445 0.8093 1.6458 0.8091 1.6458 0.8089 1.6464 0.8087 0.8048 0.8048 0.8046 0.8048 1.6445 0.8047 1.6456 0.8087 0.8092 0.8047 1.6445 0.8093 1.6458 0.8091 1.6458 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8048 0.8049 0.8048 0.6398 0.6403 0.8048 0.1690 0.1683 0.1694 0.6399 0.1693 0.6398 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004686598 -457.637463019181 -0.02642 0.00442 -0.02200 -0.00606 0.00109 -0.00497 0.01682 -0.00285 0.01397 0.02653 0.06743 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:-2.3138,.7624,1.0474;-1.8381,1.2912,.3601;-3.1775,.581,.6744;-1.0356,-1.2605,2.8756;.9354,-3.0909,.5061;.9855,1.1705,-2.9023;-1.1458,2.2046,-.8392;-.93,3.09,-.5437;2.3472,-.7214,-.9934;1.8611,-1.2697,-.329;-.3199,1.8605,-1.2614;3.1826,-.5005,-.5795;1.1419,-2.2132,.8299;.3054,-1.881,1.2404;-1.1313,-1.43,1.9375;-1.5629,-.6201,1.568;1.1018,1.3942,-1.9779;1.5592,.615,-1.5748; 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 274.5619884640 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.936e-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 0.010 sec Total time needed 0.014 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:-2.3138,.7624,1.0474;-1.8381,1.2912,.3601;-3.1775,.581,.6744;-1.0356,-1.2605,2.8756;.9354,-3.0909,.5061;.9855,1.1705,-2.9023;-1.1458,2.2046,-.8392;-.93,3.09,-.5437;2.3472,-.7214,-.9934;1.8611,-1.2697,-.329;-.3199,1.8605,-1.2614;3.1826,-.5005,-.5795;1.1419,-2.2132,.8299;.3054,-1.881,1.2404;-1.1313,-1.43,1.9375;-1.5629,-.6201,1.568;1.1018,1.3942,-1.9779;1.5592,.615,-1.5748; -457.67616870 274.56198846 -732.23815716 -1178.03198932 445.79383215 -912.68476086 455.00859216 2.00586269 30.000071897491 30.000071897491 60.000143794983 -30.082067949181 -2.678746499031 -32.760814448212 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 -529.8225 -529.8184 -529.8179 -529.8157 -529.8135 -529.8106 -30.2844 -30.0588 -30.0528 -29.5728 -29.5683 -29.3110 -15.9689 -15.8691 -15.8535 -15.8030 -15.7934 -15.7828 -13.2690 -12.6954 -12.6835 -11.3716 -11.3588 -10.7132 -9.7527 -9.7463 -9.7430 -9.7401 -9.6888 -9.6128 3.3554 3.9844 3.9870 4.8177 4.8196 5.1275 7.6682 8.5865 8.5948 10.1475 10.1537 11.0354 23.0508 23.0720 23.3061 23.3328 23.5771 23.6040 25.1063 26.0848 26.1001 26.1134 26.1299 26.4615 27.8928 28.1379 28.1489 28.3101 28.3337 29.2485 31.7045 31.7482 32.5018 32.5527 32.9089 33.2059 34.2128 34.2539 34.4532 35.2679 35.3147 37.2902 46.3706 48.3731 48.5437 48.5714 48.5837 48.5940 48.8576 48.9518 48.9594 49.0656 49.0723 49.0826 49.2115 49.3488 49.3653 49.9381 49.9438 49.9719 52.3491 53.5198 53.5505 53.8382 54.2770 54.3395 69.0954 69.3024 69.3696 69.3991 69.4285 69.4463 75.7083 76.3828 76.4021 77.0710 77.1377 77.2053 686.8053 691.2089 691.2267 695.8025 695.8224 696.6148 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 -0.883692 0.466204 0.418144 0.418077 0.418399 0.418178 -0.884867 0.418328 -0.884072 0.466163 0.465953 0.418362 -0.884740 0.465836 -0.884001 0.465815 -0.884085 0.465999 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 8.8837 0.5338 0.5819 0.5819 0.5816 0.5818 8.8849 0.5817 8.8841 0.5338 0.5340 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5340 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 -0.8837 0.4662 0.4181 0.4181 0.4184 0.4182 -0.8849 0.4183 -0.8841 0.4662 0.4660 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4660 1.6464 0.8087 0.8048 0.8048 0.8046 0.8048 1.6445 0.8046 1.6457 0.8087 0.8092 0.8047 1.6445 0.8093 1.6458 0.8091 1.6458 0.8089 1.6464 0.8087 0.8048 0.8048 0.8046 0.8048 1.6445 0.8046 1.6457 0.8087 0.8092 0.8047 1.6445 0.8093 1.6458 0.8091 1.6458 0.8089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8050 0.1694 0.1683 0.8050 0.8047 0.8050 0.8048 0.6398 0.6403 0.8048 0.1691 0.1683 0.1695 0.6399 0.1693 0.6398 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004686110 -457.637483911898 -0.02874 0.00471 -0.02403 -0.00651 0.00080 -0.00571 0.02108 -0.00283 0.01825 0.03071 0.07806 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:-2.3137,.7628,1.0476;-1.8375,1.2911,.3603;-3.1771,.5805,.674;-1.0347,-1.2605,2.8753;.936,-3.0902,.5057;.9851,1.1698,-2.9019;-1.1457,2.2043,-.8394;-.9292,3.0894,-.5432;2.3469,-.7218,-.9935;1.8607,-1.2689,-.3284;-.32,1.8599,-1.2613;3.1822,-.5,-.5797;1.1418,-2.2127,.8307;.3044,-1.8804,1.2389;-1.1321,-1.4301,1.9373;-1.5623,-.6197,1.5677;1.1018,1.394,-1.9777;1.5587,.6149,-1.5742; 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 274.5790279460 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.937e-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 0.010 sec Total time needed 0.018 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:-2.3137,.7628,1.0476;-1.8375,1.2911,.3603;-3.1771,.5805,.674;-1.0347,-1.2605,2.8753;.936,-3.0902,.5057;.9851,1.1698,-2.9019;-1.1457,2.2043,-.8394;-.9292,3.0894,-.5432;2.3469,-.7218,-.9935;1.8607,-1.2689,-.3284;-.32,1.8599,-1.2613;3.1822,-.5,-.5797;1.1418,-2.2127,.8307;.3044,-1.8804,1.2389;-1.1321,-1.4301,1.9373;-1.5623,-.6197,1.5677;1.1018,1.394,-1.9777;1.5587,.6149,-1.5742; -457.67618424 274.57902795 -732.25521218 -1178.06291028 445.80769810 -912.68576837 455.00958414 2.00586054 30.000071873180 30.000071873180 60.000143746359 -30.082126546000 -2.678753970349 -32.760880516349 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 -529.8256 -529.8214 -529.8178 -529.8171 -529.8159 -529.8150 -30.2876 -30.0619 -30.0559 -29.5757 -29.5706 -29.3134 -15.9724 -15.8728 -15.8564 -15.8056 -15.7964 -15.7857 -13.2702 -12.6969 -12.6848 -11.3741 -11.3615 -10.7175 -9.7551 -9.7482 -9.7459 -9.7424 -9.6920 -9.6133 3.3533 3.9826 3.9853 4.8160 4.8181 5.1260 7.6649 8.5849 8.5936 10.1469 10.1521 11.0338 23.0516 23.0700 23.3043 23.3309 23.5741 23.6021 25.1054 26.0832 26.0987 26.1111 26.1273 26.4566 27.8883 28.1353 28.1468 28.3115 28.3349 29.2517 31.6974 31.7425 32.4997 32.5504 32.9012 33.2042 34.2127 34.2545 34.4556 35.2662 35.3111 37.2862 46.3710 48.3704 48.5433 48.5714 48.5803 48.5914 48.8538 48.9486 48.9564 49.0621 49.0692 49.0789 49.2084 49.3465 49.3630 49.9359 49.9421 49.9690 52.3468 53.5183 53.5499 53.8358 54.2759 54.3397 69.0878 69.2957 69.3615 69.3924 69.4218 69.4408 75.7147 76.3902 76.4062 77.0611 77.1367 77.2022 686.8040 691.2074 691.2273 695.8023 695.8243 696.6139 -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 -0.883673 0.466156 0.418183 0.418088 0.418401 0.418223 -0.884823 0.418365 -0.884021 0.466100 0.465869 0.418385 -0.884705 0.465784 -0.883959 0.465768 -0.884060 0.465921 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5816 8.8840 0.5339 0.5341 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5341 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4184 -0.8840 0.4661 0.4659 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4659 1.6464 0.8088 0.8047 0.8048 0.8046 0.8048 1.6445 0.8046 1.6458 0.8088 0.8093 0.8046 1.6446 0.8093 1.6459 0.8091 1.6459 0.8090 1.6464 0.8088 0.8047 0.8048 0.8046 0.8048 1.6445 0.8046 1.6458 0.8088 0.8093 0.8046 1.6446 0.8093 1.6459 0.8091 1.6459 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8047 0.8049 0.8048 0.6398 0.6404 0.8048 0.1691 0.1683 0.1695 0.6399 0.1694 0.6398 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687244 -457.637495955461 -0.02630 0.00448 -0.02182 -0.00599 0.00099 -0.00500 0.01944 -0.00299 0.01645 0.02778 0.07061 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:-2.314,.7623,1.0477;-1.8377,1.2903,.3603;-3.1778,.5809,.6748;-1.0356,-1.2607,2.8759;.9361,-3.0899,.5069;.9872,1.1722,-2.9016;-1.1456,2.203,-.8394;-.9306,3.0889,-.5444;2.3467,-.7222,-.9945;1.8604,-1.2688,-.3291;-.3195,1.8595,-1.2607;3.1827,-.5019,-.5816;1.1415,-2.2117,.8303;.3044,-1.8794,1.2389;-1.1319,-1.4299,1.9376;-1.5625,-.6197,1.568;1.1025,1.3945,-1.9767;1.559,.6148,-1.5744; 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 274.6013159750 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.934e-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 0.011 sec Total time needed 0.016 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:-2.314,.7623,1.0477;-1.8377,1.2903,.3603;-3.1778,.5809,.6748;-1.0356,-1.2607,2.8759;.9361,-3.0899,.5069;.9872,1.1722,-2.9016;-1.1456,2.203,-.8394;-.9306,3.0889,-.5444;2.3467,-.7222,-.9945;1.8604,-1.2688,-.3291;-.3195,1.8595,-1.2607;3.1827,-.5019,-.5816;1.1415,-2.2117,.8303;.3044,-1.8794,1.2389;-1.1319,-1.4299,1.9376;-1.5625,-.6197,1.568;1.1025,1.3945,-1.9767;1.559,.6148,-1.5744; -457.67618175 274.60131598 -732.27749773 -1178.10962245 445.83212472 -912.68671221 455.01053046 2.00585844 30.000071733253 30.000071733253 60.000143466507 -30.082266321161 -2.678779128026 -32.761045449187 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 -529.8227 -529.8184 -529.8177 -529.8154 -529.8122 -529.8096 -30.2856 -30.0597 -30.0538 -29.5735 -29.5683 -29.3110 -15.9698 -15.8710 -15.8539 -15.8049 -15.7954 -15.7841 -13.2685 -12.6950 -12.6827 -11.3714 -11.3586 -10.7140 -9.7525 -9.7459 -9.7435 -9.7408 -9.6904 -9.6105 3.3554 3.9840 3.9868 4.8166 4.8187 5.1263 7.6691 8.5902 8.5993 10.1535 10.1589 11.0409 23.0516 23.0745 23.3040 23.3314 23.5768 23.6053 25.1067 26.0841 26.0997 26.1131 26.1285 26.4563 27.8889 28.1356 28.1477 28.3129 28.3368 29.2534 31.7027 31.7501 32.5025 32.5544 32.9097 33.2059 34.2148 34.2573 34.4602 35.2654 35.3116 37.2847 46.3750 48.3725 48.5460 48.5749 48.5832 48.5941 48.8559 48.9506 48.9586 49.0647 49.0722 49.0826 49.2113 49.3501 49.3668 49.9394 49.9459 49.9726 52.3514 53.5226 53.5548 53.8370 54.2772 54.3434 69.0907 69.3010 69.3652 69.3960 69.4257 69.4440 75.7235 76.4012 76.4179 77.0720 77.1485 77.2157 686.8081 691.2134 691.2339 695.8085 695.8311 696.6191 -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 -0.883684 0.466186 0.418173 0.418086 0.418401 0.418185 -0.884827 0.418333 -0.884008 0.466121 0.465898 0.418374 -0.884730 0.465802 -0.883991 0.465796 -0.884056 0.465939 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8840 0.5339 0.5341 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5341 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8840 0.4661 0.4659 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4659 1.6464 0.8087 0.8048 0.8049 0.8046 0.8048 1.6445 0.8046 1.6458 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 1.6464 0.8087 0.8048 0.8049 0.8046 0.8048 1.6445 0.8046 1.6458 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8047 0.8050 0.8048 0.6398 0.6403 0.8048 0.1692 0.1683 0.1695 0.6399 0.1694 0.6397 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687645 -457.637490296102 -0.02675 0.00447 -0.02228 -0.00475 0.00082 -0.00393 0.01903 -0.00289 0.01614 0.02779 0.07064 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:-2.3146,.7622,1.0477;-1.8384,1.2898,.3599;-3.1781,.5799,.6745;-1.0351,-1.2602,2.8764;.9355,-3.0894,.5065;.9872,1.1724,-2.9014;-1.1457,2.2028,-.8394;-.9303,3.0882,-.5435;2.3469,-.7225,-.9951;1.8605,-1.2693,-.3298;-.3194,1.8594,-1.2611;3.1827,-.5022,-.5819;1.1413,-2.2115,.8303;.3042,-1.8792,1.2393;-1.1321,-1.4295,1.9383;-1.5629,-.6193,1.5688;1.1033,1.3951,-1.9767;1.56,.6153,-1.5745; 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 274.5803989002 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.936e-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:-2.3146,.7622,1.0477;-1.8384,1.2898,.3599;-3.1781,.5799,.6745;-1.0351,-1.2602,2.8764;.9355,-3.0894,.5065;.9872,1.1724,-2.9014;-1.1457,2.2028,-.8394;-.9303,3.0882,-.5435;2.3469,-.7225,-.9951;1.8605,-1.2693,-.3298;-.3194,1.8594,-1.2611;3.1827,-.5022,-.5819;1.1413,-2.2115,.8303;.3042,-1.8792,1.2393;-1.1321,-1.4295,1.9383;-1.5629,-.6193,1.5688;1.1033,1.3951,-1.9767;1.56,.6153,-1.5745; -457.67617061 274.58039890 -732.25656951 -1178.06652256 445.80995305 -912.68566008 455.00948947 2.00586072 30.000071763847 30.000071763847 60.000143527694 -30.082169629875 -2.678760032898 -32.760929662773 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 -529.8249 -529.8190 -529.8172 -529.8149 -529.8144 -529.8124 -30.2864 -30.0609 -30.0544 -29.5746 -29.5693 -29.3122 -15.9711 -15.8718 -15.8545 -15.8045 -15.7954 -15.7837 -13.2694 -12.6964 -12.6840 -11.3732 -11.3604 -10.7157 -9.7538 -9.7467 -9.7446 -9.7415 -9.6908 -9.6123 3.3543 3.9832 3.9862 4.8165 4.8188 5.1265 7.6668 8.5866 8.5954 10.1486 10.1543 11.0360 23.0502 23.0729 23.3033 23.3308 23.5759 23.6040 25.1063 26.0841 26.0999 26.1122 26.1281 26.4568 27.8899 28.1358 28.1478 28.3123 28.3369 29.2533 31.6986 31.7473 32.4986 32.5516 32.9054 33.2035 34.2140 34.2575 34.4571 35.2657 35.3141 37.2861 46.3721 48.3711 48.5433 48.5730 48.5813 48.5925 48.8552 48.9496 48.9580 49.0634 49.0711 49.0806 49.2099 49.3476 49.3647 49.9372 49.9436 49.9706 52.3477 53.5186 53.5509 53.8367 54.2745 54.3422 69.0909 69.2987 69.3650 69.3970 69.4244 69.4431 75.7151 76.3909 76.4084 77.0665 77.1381 77.2090 686.8057 691.2092 691.2299 695.8042 695.8270 696.6164 -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 -0.883686 0.466198 0.418172 0.418075 0.418387 0.418183 -0.884829 0.418342 -0.883995 0.466121 0.465888 0.418373 -0.884722 0.465806 -0.883996 0.465803 -0.884051 0.465931 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8840 0.5339 0.5341 0.5816 8.8847 0.5342 8.8840 0.5342 8.8841 0.5341 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8840 0.4661 0.4659 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8841 0.4659 1.6464 0.8087 0.8048 0.8049 0.8046 0.8048 1.6445 0.8046 1.6458 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 1.6464 0.8087 0.8048 0.8049 0.8046 0.8048 1.6445 0.8046 1.6458 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8048 0.8050 0.8048 0.6398 0.6403 0.8048 0.1692 0.1683 0.1695 0.6399 0.1694 0.6397 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687137 -457.637481493464 -0.02685 0.00449 -0.02236 -0.00637 0.00090 -0.00547 0.01920 -0.00287 0.01633 0.02822 0.07173 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:-2.3152,.7619,1.0478;-1.8387,1.2898,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; 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 274.5723191988 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.937e-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 0.011 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:-2.3152,.7619,1.0478;-1.8387,1.2898,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; -457.67617521 274.57231920 -732.24849441 -1178.04964790 445.80115349 -912.68534255 455.00916734 2.00586144 30.000071657725 30.000071657725 60.000143315451 -30.082096053921 -2.678752445871 -32.760848499793 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 -529.8254 -529.8204 -529.8184 -529.8165 -529.8148 -529.8123 -30.2867 -30.0613 -30.0547 -29.5752 -29.5696 -29.3126 -15.9712 -15.8723 -15.8541 -15.8044 -15.7956 -15.7835 -13.2695 -12.6969 -12.6841 -11.3742 -11.3612 -10.7170 -9.7543 -9.7472 -9.7449 -9.7418 -9.6916 -9.6123 3.3538 3.9829 3.9860 4.8163 4.8188 5.1265 7.6655 8.5851 8.5943 10.1467 10.1525 11.0337 23.0497 23.0742 23.3023 23.3307 23.5749 23.6046 25.1064 26.0842 26.1004 26.1120 26.1275 26.4552 27.8895 28.1355 28.1479 28.3130 28.3386 29.2552 31.6947 31.7459 32.4956 32.5508 32.9028 33.2022 34.2137 34.2592 34.4565 35.2653 35.3147 37.2848 46.3711 48.3703 48.5424 48.5729 48.5803 48.5918 48.8547 48.9491 48.9577 49.0628 49.0706 49.0794 49.2094 49.3462 49.3641 49.9360 49.9429 49.9694 52.3463 53.5166 53.5502 53.8361 54.2726 54.3425 69.0892 69.2984 69.3635 69.3965 69.4224 69.4421 75.7130 76.3882 76.4055 77.0608 77.1312 77.2031 686.8043 691.2071 691.2281 695.8024 695.8258 696.6151 -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 -0.883671 0.466179 0.418186 0.418087 0.418399 0.418176 -0.884816 0.418340 -0.883958 0.466112 0.465859 0.418369 -0.884729 0.465799 -0.884000 0.465789 -0.884012 0.465892 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8840 0.5339 0.5341 0.5816 8.8847 0.5342 8.8840 0.5342 8.8840 0.5341 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8840 0.4661 0.4659 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8840 0.4659 1.6464 0.8087 0.8047 0.8048 0.8046 0.8048 1.6445 0.8046 1.6459 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 1.6464 0.8087 0.8047 0.8048 0.8046 0.8048 1.6445 0.8046 1.6459 0.8087 0.8093 0.8046 1.6445 0.8093 1.6458 0.8091 1.6459 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8047 0.8050 0.8048 0.6398 0.6403 0.8048 0.1692 0.1683 0.1695 0.6399 0.1694 0.6397 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687166 -457.637486020604 -0.02738 0.00446 -0.02292 -0.00460 0.00081 -0.00379 0.01907 -0.00280 0.01627 0.02836 0.07209 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:-2.3152,.7619,1.0478;-1.8387,1.2898,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; 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 274.5723191988 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.937e-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 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:-2.3152,.7619,1.0478;-1.8387,1.2898,.3603;-3.1784,.5794,.6741;-1.0346,-1.2592,2.8769;.9352,-3.0886,.5064;.9885,1.174,-2.9011;-1.1457,2.2019,-.8396;-.931,3.0875,-.5438;2.347,-.7235,-.9963;1.8603,-1.2688,-.3299;-.3188,1.8586,-1.2603;3.183,-.503,-.5836;1.1411,-2.2108,.8304;.304,-1.8787,1.2396;-1.1322,-1.4294,1.9391;-1.5639,-.6197,1.5693;1.1045,1.3958,-1.9762;1.5602,.615,-1.5745; -457.67618252 274.57231920 -732.24850172 -1178.04978859 445.80128687 -912.68551377 455.00933125 2.00586109 30.000071665811 30.000071665811 60.000143331621 -30.082084111315 -2.678752583404 -32.760836694719 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 -529.8252 -529.8209 -529.8173 -529.8161 -529.8154 -529.8140 -30.2867 -30.0614 -30.0547 -29.5752 -29.5696 -29.3127 -15.9712 -15.8723 -15.8541 -15.8043 -15.7957 -15.7834 -13.2695 -12.6969 -12.6842 -11.3742 -11.3612 -10.7171 -9.7543 -9.7470 -9.7451 -9.7417 -9.6917 -9.6123 3.3539 3.9829 3.9860 4.8163 4.8188 5.1265 7.6656 8.5851 8.5943 10.1467 10.1526 11.0337 23.0499 23.0742 23.3024 23.3307 23.5750 23.6047 25.1065 26.0843 26.1005 26.1119 26.1274 26.4551 27.8896 28.1356 28.1480 28.3131 28.3385 29.2553 31.6947 31.7459 32.4956 32.5508 32.9028 33.2021 34.2136 34.2592 34.4565 35.2653 35.3147 37.2848 46.3711 48.3703 48.5424 48.5730 48.5801 48.5919 48.8547 48.9490 48.9577 49.0628 49.0706 49.0793 49.2094 49.3462 49.3641 49.9360 49.9429 49.9694 52.3463 53.5166 53.5503 53.8361 54.2726 54.3426 69.0893 69.2984 69.3635 69.3967 69.4222 69.4421 75.7130 76.3882 76.4056 77.0609 77.1312 77.2030 686.8042 691.2067 691.2281 695.8020 695.8258 696.6150 -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 -0.883669 0.466174 0.418188 0.418085 0.418399 0.418189 -0.884809 0.418349 -0.883938 0.466096 0.465835 0.418377 -0.884718 0.465789 -0.883995 0.465787 -0.884006 0.465866 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 8.8837 0.5338 0.5818 0.5819 0.5816 0.5818 8.8848 0.5817 8.8839 0.5339 0.5342 0.5816 8.8847 0.5342 8.8840 0.5342 8.8840 0.5341 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 -0.8837 0.4662 0.4182 0.4181 0.4184 0.4182 -0.8848 0.4183 -0.8839 0.4661 0.4658 0.4184 -0.8847 0.4658 -0.8840 0.4658 -0.8840 0.4659 1.6464 0.8087 0.8047 0.8048 0.8046 0.8048 1.6446 0.8046 1.6459 0.8087 0.8094 0.8046 1.6445 0.8093 1.6458 0.8091 1.6460 0.8090 1.6464 0.8087 0.8047 0.8048 0.8046 0.8048 1.6446 0.8046 1.6459 0.8087 0.8094 0.8046 1.6445 0.8093 1.6458 0.8091 1.6460 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6404 0.8049 0.1694 0.1683 0.8050 0.8047 0.8050 0.8048 0.6398 0.6404 0.8048 0.1692 0.1683 0.1695 0.6399 0.1694 0.6397 0.6398 0 1 0 2 0 15 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 17 9 12 10 16 12 13 13 14 14 15 16 17 -0.004687166 -457.637493331484 -0.02738 0.00453 -0.02286 -0.00460 0.00079 -0.00381 0.01907 -0.00287 0.01620 0.02827 0.07186