Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3719,-1.7504,.7194;-.1096,-.8845,-.2688;1.2496,-2.6934,.1482;1.1626,-.9442,1.6158;-.7283,-2.3647,1.3963;-.5441,-3.2716,1.6422;-1.7234,1.2831,1.4299;2.6603,-1.6725,-.7474;-2.4856,1.2751,.8253;-2.0079,1.8249,-.3601;.0635,1.4177,2.1125;.1868,1.6403,3.0373;-2.779,.3265,.7688;.4687,.5369,1.978;3.2777,-.9291,-.8111;3.4368,-.7055,.1106;.7459,2.9148,-.1889;1.3449,2.3531,-.7142;.6771,2.4981,.6875;-3.1685,-1.2827,.8104;-2.3321,-1.7687,.967;-3.7342,-1.4854,1.5574;-.5394,.5328,-2.7769;.4114,.711,-2.6412;-.6808,-.3069,-2.3272;-1.518,2.2988,-1.1866;-.637,2.6669,-.8132;-1.2382,1.601,-1.8712;2.0651,1.1542,-1.9452;2.7044,1.5109,-2.5655;2.495,.3631,-1.5311; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.8645294950 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 2.075e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3719,-1.7504,.7194;-.1096,-.8845,-.2688;1.2496,-2.6934,.1482;1.1626,-.9442,1.6158;-.7283,-2.3647,1.3963;-.5441,-3.2716,1.6422;-1.7234,1.2831,1.4299;2.6603,-1.6725,-.7474;-2.4856,1.2751,.8253;-2.0079,1.8249,-.3601;.0635,1.4177,2.1125;.1868,1.6403,3.0373;-2.779,.3265,.7688;.4687,.5369,1.978;3.2777,-.9291,-.8111;3.4368,-.7055,.1106;.7459,2.9148,-.1889;1.3449,2.3531,-.7142;.6771,2.4981,.6875;-3.1685,-1.2827,.8104;-2.3321,-1.7687,.967;-3.7342,-1.4854,1.5574;-.5394,.5328,-2.7769;.4114,.711,-2.6412;-.6808,-.3069,-2.3272;-1.518,2.2988,-1.1866;-.637,2.6669,-.8132;-1.2382,1.601,-1.8712;2.0651,1.1542,-1.9452;2.7044,1.5109,-2.5655;2.495,.3631,-1.5311; -1010.55974690 1100.86452950 -2111.42427640 -3595.01155830 1483.58728190 -2014.97550560 1004.41575870 2.00611698 60.999865799828 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5300 -681.3693 -681.2881 -531.4068 -531.0803 -530.9855 -530.8769 -530.6616 -530.5053 -530.4115 -530.2509 -529.8033 -191.6967 -35.3235 -34.0349 -33.9988 -31.9739 -31.1301 -31.0253 -30.7239 -30.5815 -30.5561 -30.2945 -30.0348 -29.6399 -17.3702 -17.2558 -17.0025 -16.9569 -16.8681 -16.5516 -16.5164 -16.3842 -16.2977 -16.2543 -15.5759 -14.9630 -14.8270 -13.9344 -13.5360 -13.2954 -13.1606 -12.8616 -12.7062 -12.5935 -12.4589 -12.2332 -12.1381 -11.9451 -11.7569 -11.6486 -11.2674 -10.8762 -10.8132 -10.7183 -10.6060 -10.4426 -10.3373 -10.3054 -10.0483 -9.6852 2.3393 3.0649 3.5973 3.7946 4.3799 4.5700 5.2247 5.9453 6.1085 6.6444 7.2066 7.3866 7.9138 8.1438 8.4560 8.8788 9.1901 9.2434 9.4530 10.1291 10.4730 11.0664 12.5930 13.4492 14.0516 15.3935 20.0512 21.1721 22.5420 22.6658 22.9951 23.4352 23.8165 23.9412 24.0926 24.4580 24.5397 24.6671 24.9619 25.2813 25.5863 26.0309 26.0919 26.3769 26.8318 27.0903 27.2762 27.7983 28.1205 28.1717 28.5199 28.9978 29.2388 29.8117 30.2766 30.6398 30.6573 30.8362 31.2026 31.4633 31.9435 32.2158 32.4385 32.5653 32.8337 32.9854 33.3227 33.5863 33.7323 34.0052 34.4074 34.8507 35.2105 35.7263 36.0838 36.1554 36.5091 36.6559 36.7684 37.5548 37.7810 37.9984 38.6646 39.2529 39.4297 40.4673 41.4734 42.5647 44.9607 45.9741 46.5776 46.7016 46.8747 47.2014 47.3880 47.5178 47.7580 47.8073 47.8545 47.8776 47.9841 48.1109 48.1396 48.2551 48.3008 48.4047 48.4767 48.5498 48.5832 48.6840 49.1206 49.2379 49.4420 49.7876 49.8390 50.5973 51.0512 51.2643 51.3996 51.7824 51.9455 52.5164 52.7098 52.9966 53.7488 54.1438 54.6637 54.7658 55.5058 57.8884 63.9754 64.5481 66.0061 66.4959 66.9484 68.0045 68.7902 68.9014 69.0938 69.5989 70.2150 71.8538 72.1976 72.8544 73.4868 73.5457 73.9083 75.1826 75.3384 76.0278 76.4600 77.2714 79.2002 84.3560 87.3530 88.9678 89.5087 271.1307 687.0895 689.7678 691.2341 692.0380 693.7211 694.4336 695.4545 695.9773 698.1469 889.8274 890.9735 899.2223 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.704458 -0.411379 -0.409923 -0.430845 -0.726237 0.437542 0.453226 0.475494 -0.909181 0.500621 -0.881019 0.436813 0.475629 0.488374 -0.847795 0.440245 -0.888739 0.453170 0.452945 -0.867597 0.482956 0.420161 -0.864459 0.457308 0.451601 -0.890808 0.482523 0.486530 -0.882098 0.435659 0.474826 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2955 9.4114 9.4099 9.4308 8.7262 0.5625 0.5468 0.5245 8.9092 0.4994 8.8810 0.5632 0.5244 0.5116 8.8478 0.5598 8.8887 0.5468 0.5471 8.8676 0.5170 0.5798 8.8645 0.5427 0.5484 8.8908 0.5175 0.5135 8.8821 0.5643 0.5252 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7045 -0.4114 -0.4099 -0.4308 -0.7262 0.4375 0.4532 0.4755 -0.9092 0.5006 -0.8810 0.4368 0.4756 0.4884 -0.8478 0.4402 -0.8887 0.4532 0.4529 -0.8676 0.4830 0.4202 -0.8645 0.4573 0.4516 -0.8908 0.4825 0.4865 -0.8821 0.4357 0.4748 3.6500 0.9889 1.0028 0.9766 1.9004 0.7881 0.8110 0.7847 1.6587 0.7688 1.6844 0.7918 0.8032 0.7796 1.7151 0.7917 1.6767 0.8132 0.8122 1.6744 0.7828 0.8042 1.7057 0.8098 0.7936 1.6903 0.7963 0.7936 1.6870 0.7915 0.8003 3.6500 0.9889 1.0028 0.9766 1.9004 0.7881 0.8110 0.7847 1.6587 0.7688 1.6844 0.7918 0.8032 0.7796 1.7151 0.7917 1.6767 0.8132 0.8122 1.6744 0.7828 0.8042 1.7057 0.8098 0.7936 1.6903 0.7963 0.7936 1.6870 0.7915 0.8003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 0.8799 0.7957 0.9717 0.1331 0.7736 0.1189 0.7017 0.1048 0.7047 0.2781 0.6217 0.4888 0.7899 0.6391 0.1082 0.1786 0.7832 0.1718 0.6948 0.7018 0.2333 0.1156 0.6567 0.8030 0.6888 0.7566 0.2205 0.1183 0.5623 0.5710 0.7898 0.6252 0 1 0 2 0 3 0 4 3 13 4 5 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013172805 -1010.460109896129 -4.23835 5.01947 0.78112 14.15295 -14.16934 -0.01639 -3.64591 4.79043 1.14452 1.38577 3.52234 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3716,-1.748,.7188;-.1106,-.8795,-.268;1.2463,-2.6922,.1469;1.1648,-.9435,1.6153;-.7293,-2.3626,1.3965;-.5451,-3.2696,1.642;-1.722,1.2816,1.43;2.6562,-1.6703,-.7436;-2.4845,1.274,.8257;-2.0077,1.8262,-.3587;.063,1.4176,2.1134;.1876,1.6399,3.0378;-2.7777,.3257,.7667;.4686,.537,1.9789;3.2763,-.9299,-.8118;3.4393,-.7039,.1081;.7463,2.9141,-.1886;1.3456,2.3534,-.7148;.6773,2.4959,.6872;-3.1679,-1.2834,.8074;-2.3314,-1.7692,.9652;-3.7344,-1.4866,1.5535;-.5402,.5296,-2.7749;.4103,.7112,-2.6405;-.6792,-.3091,-2.3219;-1.5176,2.2986,-1.1863;-.6367,2.6669,-.8129;-1.2379,1.5985,-1.8692;2.065,1.1537,-1.9455;2.703,1.5103,-2.5672;2.4961,.3631,-1.5314; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1267378168 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 2.076e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3716,-1.748,.7188;-.1106,-.8795,-.268;1.2463,-2.6922,.1469;1.1648,-.9435,1.6153;-.7293,-2.3626,1.3965;-.5451,-3.2696,1.642;-1.722,1.2816,1.43;2.6562,-1.6703,-.7436;-2.4845,1.274,.8257;-2.0077,1.8262,-.3587;.063,1.4176,2.1134;.1876,1.6399,3.0378;-2.7777,.3257,.7667;.4686,.537,1.9789;3.2763,-.9299,-.8118;3.4393,-.7039,.1081;.7463,2.9141,-.1886;1.3456,2.3534,-.7148;.6773,2.4959,.6872;-3.1679,-1.2834,.8074;-2.3314,-1.7692,.9652;-3.7344,-1.4866,1.5535;-.5402,.5296,-2.7749;.4103,.7112,-2.6405;-.6792,-.3091,-2.3219;-1.5176,2.2986,-1.1863;-.6367,2.6669,-.8129;-1.2379,1.5985,-1.8692;2.065,1.1537,-1.9455;2.703,1.5103,-2.5672;2.4961,.3631,-1.5314; -1010.55985032 1101.12673782 -2111.68658814 -3595.52714435 1483.84055622 -2014.97248268 1004.41263236 2.00612021 60.999866279538 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H H O H H O H H O H H O H H 4.2945 9.4119 9.4091 9.4311 8.7268 0.5625 0.5466 0.5243 8.9093 0.4994 8.8809 0.5631 0.5243 0.5117 8.8479 0.5599 8.8888 0.5468 0.5471 8.8677 0.5171 0.5799 8.8645 0.5428 0.5483 8.8909 0.5175 0.5136 8.8821 0.5644 0.5252 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7055 -0.4119 -0.4091 -0.4311 -0.7268 0.4375 0.4534 0.4757 -0.9093 0.5006 -0.8809 0.4369 0.4757 0.4883 -0.8479 0.4401 -0.8888 0.4532 0.4529 -0.8677 0.4829 0.4201 -0.8645 0.4572 0.4517 -0.8909 0.4825 0.4864 -0.8821 0.4356 0.4748 3.6486 0.9885 1.0040 0.9763 1.8997 0.7881 0.8109 0.7846 1.6587 0.7688 1.6847 0.7918 0.8032 0.7796 1.7150 0.7917 1.6767 0.8132 0.8122 1.6742 0.7828 0.8042 1.7058 0.8099 0.7937 1.6902 0.7963 0.7938 1.6869 0.7915 0.8003 3.6486 0.9885 1.0040 0.9763 1.8997 0.7881 0.8109 0.7846 1.6587 0.7688 1.6847 0.7918 0.8032 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3701,-1.7399,.7184;-.1149,-.8614,-.2612;1.2354,-2.6848,.1395;1.1716,-.9415,1.6152;-.7323,-2.3542,1.3985;-.5483,-3.2618,1.6415;-1.7184,1.2769,1.4323;2.6459,-1.6651,-.7339;-2.4807,1.2709,.8278;-2.0023,1.8202,-.3558;.0624,1.4172,2.1158;.1891,1.6398,3.0396;-2.777,.3239,.7654;.471,.5378,1.9825;3.271,-.9302,-.8141;3.4483,-.6998,.1012;.748,2.9115,-.1877;1.3474,2.3513,-.7149;.678,2.4916,.6875;-3.1659,-1.2864,.7949;-2.3286,-1.7699,.9584;-3.7362,-1.4915,1.5375;-.5423,.5205,-2.7674;.4085,.705,-2.6371;-.6781,-.3147,-2.3054;-1.5164,2.2967,-1.1844;-.6352,2.6659,-.8119;-1.2366,1.5957,-1.8676;2.0651,1.1542,-1.9475;2.6995,1.5087,-2.5741;2.4971,.3629,-1.5349; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.1538380268 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 2.079e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 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H H O H H O H H O H H O H H 4.2921 9.4134 9.4069 9.4318 8.7281 0.5625 0.5461 0.5236 8.9093 0.4998 8.8805 0.5631 0.5244 0.5117 8.8484 0.5602 8.8888 0.5468 0.5472 8.8678 0.5171 0.5802 8.8646 0.5432 0.5480 8.8908 0.5177 0.5139 8.8822 0.5645 0.5251 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7079 -0.4134 -0.4069 -0.4318 -0.7281 0.4375 0.4539 0.4764 -0.9093 0.5002 -0.8805 0.4369 0.4756 0.4883 -0.8484 0.4398 -0.8888 0.4532 0.4528 -0.8678 0.4829 0.4198 -0.8646 0.4568 0.4520 -0.8908 0.4823 0.4861 -0.8822 0.4355 0.4749 3.6456 0.9872 1.0077 0.9756 1.8985 0.7882 0.8105 0.7843 1.6587 0.7690 1.6852 0.7918 0.8034 0.7796 1.7143 0.7919 1.6766 0.8132 0.8123 1.6741 0.7827 0.8044 1.7059 0.8102 0.7939 1.6904 0.7963 0.7939 1.6867 0.7916 0.8001 3.6456 0.9872 1.0077 0.9756 1.8985 0.7882 0.8105 0.7843 1.6587 0.7690 1.6852 0.7918 0.8034 0.7796 1.7143 0.7919 1.6766 0.8132 0.8123 1.6741 0.7827 0.8044 1.7059 0.8102 0.7939 1.6904 0.7963 0.7939 1.6867 0.7916 0.8001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8958 0.8827 0.7952 0.9684 0.1328 0.7736 0.1200 0.7008 0.1050 0.7024 0.2788 0.6214 0.4883 0.7899 0.6395 0.1081 0.1790 0.7838 0.1720 0.6947 0.7018 0.2330 0.1157 0.6556 0.8032 0.6894 0.7551 0.2211 0.1181 0.5626 0.5708 0.7899 0.6248 0 1 0 2 0 3 0 4 3 13 4 5 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013212353 -1010.460129855260 -4.19781 5.00912 0.81131 14.05908 -14.09492 -0.03584 -3.63847 4.79266 1.15419 1.41126 3.58714 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3691,-1.7365,.7196;-.1166,-.855,-.2571;1.2319,-2.6806,.1365;1.1728,-.9414,1.6169;-.7333,-2.3507,1.3998;-.5491,-3.2586,1.6418;-1.717,1.2751,1.4328;2.6434,-1.6637,-.7324;-2.4794,1.269,.8283;-2.0046,1.8242,-.3537;.0633,1.4174,2.1171;.1893,1.6406,3.0411;-2.773,.3214,.7625;.4723,.5382,1.9845;3.2705,-.9307,-.8159;3.4525,-.6991,.0986;.749,2.9102,-.1875;1.3479,2.3498,-.7148;.679,2.4907,.6878;-3.166,-1.2879,.7898;-2.3282,-1.7699,.9561;-3.7382,-1.4937,1.5308;-.5429,.5184,-2.7659;.4078,.7029,-2.6364;-.6784,-.3155,-2.302;-1.5159,2.2955,-1.184;-.6343,2.664,-.8118;-1.2374,1.5908,-1.8637;2.065,1.1538,-1.9489;2.6988,1.5079,-2.5764;2.497,.363,-1.5357; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.4826176691 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 2.077e-02 Time for diagonalization 0.015 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 0.028 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3691,-1.7365,.7196;-.1166,-.855,-.2571;1.2319,-2.6806,.1365;1.1728,-.9414,1.6169;-.7333,-2.3507,1.3998;-.5491,-3.2586,1.6418;-1.717,1.2751,1.4328;2.6434,-1.6637,-.7324;-2.4794,1.269,.8283;-2.0046,1.8242,-.3537;.0633,1.4174,2.1171;.1893,1.6406,3.0411;-2.773,.3214,.7625;.4723,.5382,1.9845;3.2705,-.9307,-.8159;3.4525,-.6991,.0986;.749,2.9102,-.1875;1.3479,2.3498,-.7148;.679,2.4907,.6878;-3.166,-1.2879,.7898;-2.3282,-1.7699,.9561;-3.7382,-1.4937,1.5308;-.5429,.5184,-2.7659;.4078,.7029,-2.6364;-.6784,-.3155,-2.302;-1.5159,2.2955,-1.184;-.6343,2.664,-.8118;-1.2374,1.5908,-1.8637;2.065,1.1538,-1.9489;2.6988,1.5079,-2.5764;2.497,.363,-1.5357; -1010.56023554 1102.48261767 -2113.04285321 -3598.22634656 1485.18349335 -2014.96779349 1004.40755795 2.00612568 60.999867112275 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-10.8778 -10.8068 -10.7285 -10.6165 -10.4262 -10.3245 -10.2915 -10.0323 -9.7053 2.3424 3.0682 3.6014 3.7955 4.3986 4.5623 5.2349 5.9603 6.1377 6.6431 7.1892 7.3928 7.9341 8.1579 8.4741 8.8788 9.2163 9.2536 9.4649 10.1093 10.4831 11.0335 12.5592 13.3712 14.0479 15.3302 20.0848 21.1776 22.5406 22.6792 22.9918 23.4454 23.8329 23.9467 24.0996 24.4454 24.5308 24.6899 24.9426 25.2767 25.5654 26.0217 26.0909 26.3630 26.8425 27.0852 27.2726 27.8065 28.1388 28.1681 28.5186 29.0103 29.2367 29.8156 30.2603 30.6575 30.6678 30.8581 31.2089 31.4978 31.9509 32.2321 32.4411 32.6168 32.8308 33.0274 33.3124 33.5561 33.7550 33.9829 34.3883 34.8201 35.2433 35.7251 36.0711 36.1515 36.5356 36.6523 36.7554 37.5571 37.8139 38.0212 38.7017 39.2660 39.4354 40.5101 41.4830 42.5683 44.9174 45.9027 46.5415 46.7356 46.8930 47.2109 47.3934 47.4989 47.7573 47.8147 47.8516 47.8855 47.9915 48.1028 48.1527 48.2702 48.3190 48.4162 48.4844 48.5669 48.5887 48.7034 49.1307 49.2187 49.4329 49.7940 49.8373 50.5359 51.0539 51.2655 51.4144 51.7717 51.9382 52.5359 52.7025 52.9979 53.7680 54.1585 54.6710 54.7695 55.5070 57.8105 63.8425 64.5572 66.0627 66.5184 66.9234 68.0161 68.8506 68.8673 69.1160 69.6414 70.2525 71.7558 72.2052 72.9630 73.4855 73.5451 73.8875 75.2229 75.3911 76.0304 76.3901 77.2853 79.2416 84.2898 87.3370 88.8994 89.4909 271.0362 687.1454 689.8051 691.2391 692.0777 693.7447 694.4679 695.4898 696.0218 698.1895 889.7879 890.9358 899.2074 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.707587 -0.413574 -0.406479 -0.431605 -0.727932 0.437497 0.453948 0.476559 -0.909524 0.500430 -0.880478 0.436857 0.475614 0.488266 -0.848575 0.439663 -0.888756 0.453246 0.452763 -0.867854 0.482875 0.419811 -0.864480 0.456813 0.451964 -0.891026 0.482297 0.486023 -0.882274 0.435529 0.474813 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2924 9.4136 9.4065 9.4316 8.7279 0.5625 0.5461 0.5234 8.9095 0.4996 8.8805 0.5631 0.5244 0.5117 8.8486 0.5603 8.8888 0.5468 0.5472 8.8679 0.5171 0.5802 8.8645 0.5432 0.5480 8.8910 0.5177 0.5140 8.8823 0.5645 0.5252 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7076 -0.4136 -0.4065 -0.4316 -0.7279 0.4375 0.4539 0.4766 -0.9095 0.5004 -0.8805 0.4369 0.4756 0.4883 -0.8486 0.4397 -0.8888 0.4532 0.4528 -0.8679 0.4829 0.4198 -0.8645 0.4568 0.4520 -0.8910 0.4823 0.4860 -0.8823 0.4355 0.4748 3.6460 0.9870 1.0083 0.9758 1.8987 0.7882 0.8104 0.7842 1.6585 0.7688 1.6853 0.7918 0.8034 0.7795 1.7140 0.7919 1.6766 0.8132 0.8123 1.6740 0.7827 0.8044 1.7061 0.8102 0.7939 1.6902 0.7964 0.7940 1.6866 0.7916 0.8001 3.6460 0.9870 1.0083 0.9758 1.8987 0.7882 0.8104 0.7842 1.6585 0.7688 1.6853 0.7918 0.8034 0.7795 1.7140 0.7919 1.6766 0.8132 0.8123 1.6740 0.7827 0.8044 1.7061 0.8102 0.7939 1.6902 0.7964 0.7940 1.6866 0.7916 0.8001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8953 0.8829 0.7957 0.9684 0.1327 0.7736 0.1202 0.7007 0.1050 0.7019 0.2787 0.6212 0.4883 0.7899 0.6395 0.1081 0.1790 0.7840 0.1721 0.6947 0.7019 0.2330 0.1157 0.6555 0.8033 0.6894 0.7550 0.2213 0.1181 0.5627 0.5706 0.7898 0.6248 0 1 0 2 0 3 0 4 3 13 4 5 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013220914 -1010.460138113356 -4.18608 5.00056 0.81448 14.02897 -14.06940 -0.04042 -3.64436 4.80267 1.15831 1.41658 3.60066 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3677,-1.7328,.7217;-.1179,-.8498,-.2528;1.2297,-2.6756,.1345;1.1725,-.9412,1.6198;-.7337,-2.3473,1.4011;-.5492,-3.2555,1.6426;-1.716,1.2729,1.4331;2.6426,-1.6629,-.733;-2.479,1.2677,.8292;-2.0042,1.8222,-.3526;.0647,1.4182,2.1192;.1893,1.6421,3.0434;-2.7723,.3199,.7626;.4736,.539,1.9871;3.2718,-.9317,-.818;3.4566,-.6995,.096;.7499,2.9089,-.1874;1.3482,2.3487,-.7153;.681,2.4898,.688;-3.1663,-1.2889,.7847;-2.3285,-1.7699,.9537;-3.7412,-1.4965,1.5232;-.5444,.5166,-2.7649;.4062,.7019,-2.6367;-.6788,-.3159,-2.2988;-1.5156,2.2941,-1.1828;-.6339,2.6621,-.811;-1.2373,1.5905,-1.8634;2.0644,1.1524,-1.9505;2.6977,1.5073,-2.5779;2.4974,.3624,-1.5368; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1102.7173071898 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 2.073e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3677,-1.7328,.7217;-.1179,-.8498,-.2528;1.2297,-2.6756,.1345;1.1725,-.9412,1.6198;-.7337,-2.3473,1.4011;-.5492,-3.2555,1.6426;-1.716,1.2729,1.4331;2.6426,-1.6629,-.733;-2.479,1.2677,.8292;-2.0042,1.8222,-.3526;.0647,1.4182,2.1192;.1893,1.6421,3.0434;-2.7723,.3199,.7626;.4736,.539,1.9871;3.2718,-.9317,-.818;3.4566,-.6995,.096;.7499,2.9089,-.1874;1.3482,2.3487,-.7153;.681,2.4898,.688;-3.1663,-1.2889,.7847;-2.3285,-1.7699,.9537;-3.7412,-1.4965,1.5232;-.5444,.5166,-2.7649;.4062,.7019,-2.6367;-.6788,-.3159,-2.2988;-1.5156,2.2941,-1.1828;-.6339,2.6621,-.811;-1.2373,1.5905,-1.8634;2.0644,1.1524,-1.9505;2.6977,1.5073,-2.5779;2.4974,.3624,-1.5368; -1010.56027999 1102.71730719 -2113.27758718 -3598.69485295 1485.41726577 -2014.97257847 1004.41229848 2.00612097 60.999866780610 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-10.8755 -10.8059 -10.7308 -10.6157 -10.4251 -10.3242 -10.2929 -10.0337 -9.7078 2.3429 3.0682 3.6001 3.7936 4.4019 4.5594 5.2363 5.9581 6.1422 6.6457 7.1906 7.3934 7.9329 8.1613 8.4784 8.8830 9.2220 9.2546 9.4680 10.1088 10.4852 11.0378 12.5749 13.3821 14.0447 15.3446 20.0846 21.1788 22.5417 22.6836 22.9957 23.4478 23.8330 23.9487 24.0989 24.4463 24.5287 24.6901 24.9393 25.2769 25.5626 26.0185 26.0892 26.3644 26.8428 27.0843 27.2757 27.8096 28.1404 28.1665 28.5158 29.0113 29.2342 29.8144 30.2539 30.6575 30.6634 30.8613 31.2096 31.4993 31.9511 32.2356 32.4376 32.6197 32.8342 33.0385 33.3102 33.5496 33.7593 33.9867 34.3864 34.8177 35.2471 35.7251 36.0736 36.1498 36.5437 36.6518 36.7549 37.5611 37.8254 38.0217 38.7075 39.2667 39.4404 40.5154 41.4921 42.5745 44.9260 45.9249 46.5500 46.7381 46.8954 47.2151 47.3961 47.5077 47.7585 47.8165 47.8543 47.8869 47.9943 48.1037 48.1511 48.2703 48.3209 48.4188 48.4852 48.5669 48.5883 48.7036 49.1321 49.2288 49.4389 49.7991 49.8401 50.5475 51.0583 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H H O H H O H H O H H O H H 4.2935 9.4133 9.4067 9.4311 8.7274 0.5625 0.5461 0.5234 8.9094 0.4995 8.8805 0.5632 0.5244 0.5117 8.8486 0.5604 8.8887 0.5468 0.5472 8.8678 0.5172 0.5802 8.8645 0.5432 0.5480 8.8911 0.5177 0.5140 8.8823 0.5645 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4133 -0.4067 -0.4311 -0.7274 0.4375 0.4539 0.4766 -0.9094 0.5005 -0.8805 0.4368 0.4756 0.4883 -0.8486 0.4396 -0.8887 0.4532 0.4528 -0.8678 0.4828 0.4198 -0.8645 0.4568 0.4520 -0.8911 0.4823 0.4860 -0.8823 0.4355 0.4747 3.6474 0.9873 1.0080 0.9765 1.8994 0.7881 0.8104 0.7843 1.6587 0.7688 1.6851 0.7918 0.8035 0.7795 1.7138 0.7919 1.6766 0.8132 0.8123 1.6741 0.7827 0.8044 1.7062 0.8102 0.7939 1.6901 0.7964 0.7941 1.6866 0.7916 0.8002 3.6474 0.9873 1.0080 0.9765 1.8994 0.7881 0.8104 0.7843 1.6587 0.7688 1.6851 0.7918 0.8035 0.7795 1.7138 0.7919 1.6766 0.8132 0.8123 1.6741 0.7827 0.8044 1.7062 0.8102 0.7939 1.6901 0.7964 0.7941 1.6866 0.7916 0.8002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8955 0.8824 0.7966 0.9692 0.1326 0.7736 0.1202 0.7008 0.1049 0.7016 0.2789 0.6211 0.4880 0.7899 0.6395 0.1080 0.1792 0.7842 0.1721 0.6948 0.7020 0.2329 0.1156 0.6554 0.8032 0.6896 0.7550 0.2213 0.1180 0.5628 0.5706 0.7899 0.6248 0 1 0 2 0 3 0 4 3 13 4 5 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 10 18 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013225498 -1010.460152106747 -4.17489 4.98823 0.81334 13.99928 -14.04183 -0.04254 -3.66032 4.81871 1.15839 1.41605 3.59930 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3646,-1.7217,.727;-.1211,-.8331,-.2412;1.2242,-2.662,.1299;1.1729,-.9395,1.6274;-.735,-2.3385,1.4045;-.5488,-3.2465,1.6456;-1.7148,1.2671,1.436;2.6401,-1.6613,-.733;-2.4783,1.2644,.8327;-2.003,1.8173,-.3482;.0679,1.4205,2.1256;.1889,1.6477,3.0495;-2.7722,.3168,.763;.4792,.5422,1.9961;3.2739,-.9344,-.8241;3.4693,-.7019,.088;.753,2.9049,-.1871;1.35,2.3433,-.7148;.6851,2.4886,.6894;-3.1667,-1.2915,.7692;-2.3295,-1.7708,.9457;-3.7504,-1.5045,1.4995;-.5474,.5123,-2.7624;.4037,.6967,-2.638;-.6811,-.3176,-2.2922;-1.5152,2.2902,-1.1788;-.6332,2.6575,-.8082;-1.2382,1.5882,-1.8609;2.0639,1.1498,-1.9546;2.6944,1.5058,-2.5842;2.4989,.3597,-1.5437; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.2963439300 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 2.072e-02 Time for diagonalization 0.019 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 0.031 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3646,-1.7217,.727;-.1211,-.8331,-.2412;1.2242,-2.662,.1299;1.1729,-.9395,1.6274;-.735,-2.3385,1.4045;-.5488,-3.2465,1.6456;-1.7148,1.2671,1.436;2.6401,-1.6613,-.733;-2.4783,1.2644,.8327;-2.003,1.8173,-.3482;.0679,1.4205,2.1256;.1889,1.6477,3.0495;-2.7722,.3168,.763;.4792,.5422,1.9961;3.2739,-.9344,-.8241;3.4693,-.7019,.088;.753,2.9049,-.1871;1.35,2.3433,-.7148;.6851,2.4886,.6894;-3.1667,-1.2915,.7692;-2.3295,-1.7708,.9457;-3.7504,-1.5045,1.4995;-.5474,.5123,-2.7624;.4037,.6967,-2.638;-.6811,-.3176,-2.2922;-1.5152,2.2902,-1.1788;-.6332,2.6575,-.8082;-1.2382,1.5882,-1.8609;2.0639,1.1498,-1.9546;2.6944,1.5058,-2.5842;2.4989,.3597,-1.5437; -1010.56034412 1103.29634393 -2113.85668805 -3599.86477545 1486.00808740 -2014.97943807 1004.41909395 2.00611423 60.999869983933 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3649,-1.7187,.7281;-.1212,-.8285,-.2388;1.2243,-2.659,.13;1.1735,-.9378,1.6291;-.7352,-2.3371,1.4045;-.5479,-3.2443,1.6473;-1.7154,1.2661,1.4379;2.6387,-1.6612,-.732;-2.4785,1.2637,.8343;-2.002,1.8158,-.3462;.0684,1.4222,2.1279;.1887,1.6502,3.0515;-2.7723,.3162,.763;.4788,.5433,1.9997;3.2743,-.9363,-.8269;3.4736,-.7029,.0838;.754,2.9034,-.1869;1.3501,2.3414,-.7152;.6866,2.4872,.6898;-3.167,-1.2917,.7647;-2.33,-1.7706,.9432;-3.7535,-1.5075,1.4917;-.5489,.5111,-2.7624;.4022,.6962,-2.6382;-.6821,-.3188,-2.2914;-1.5152,2.2895,-1.177;-.6327,2.6566,-.8074;-1.2388,1.5879,-1.86;2.0638,1.1484,-1.9569;2.6947,1.5047,-2.5858;2.4993,.3597,-1.5438; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.3124096274 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 2.073e-02 Time for diagonalization 0.020 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 0.031 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 4 211.8008096 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3649,-1.7187,.7281;-.1212,-.8285,-.2388;1.2243,-2.659,.13;1.1735,-.9378,1.6291;-.7352,-2.3371,1.4045;-.5479,-3.2443,1.6473;-1.7154,1.2661,1.4379;2.6387,-1.6612,-.732;-2.4785,1.2637,.8343;-2.002,1.8158,-.3462;.0684,1.4222,2.1279;.1887,1.6502,3.0515;-2.7723,.3162,.763;.4788,.5433,1.9997;3.2743,-.9363,-.8269;3.4736,-.7029,.0838;.754,2.9034,-.1869;1.3501,2.3414,-.7152;.6866,2.4872,.6898;-3.167,-1.2917,.7647;-2.33,-1.7706,.9432;-3.7535,-1.5075,1.4917;-.5489,.5111,-2.7624;.4022,.6962,-2.6382;-.6821,-.3188,-2.2914;-1.5152,2.2895,-1.177;-.6327,2.6566,-.8074;-1.2388,1.5879,-1.86;2.0638,1.1484,-1.9569;2.6947,1.5047,-2.5858;2.4993,.3597,-1.5438; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1103.3124096274 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 2.073e-02 Time for diagonalization 0.021 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 0.032 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 4 211.8008096 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