Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4035,-1.0528,-.667;-3.2113,-1.5036,-.9261;-2.662,-.1755,-.3191;1.4873,.4345,.3707;4.859,-.9788,-.8366;-1.3322,-1.778,.8788;-2.5788,1.4747,.4215;-2.0873,1.3509,1.2564;1.2028,1.3717,.7184;.5639,1.2233,1.4786;-3.3631,1.9893,.629;.6444,1.8134,-.0556;4.13,-1.6019,-.8758;4.5039,-2.469,-.7095;1.6406,-.9144,-.2081;1.1352,-.9051,-1.044;-.6745,-1.7136,1.5869;.1804,-1.8593,1.1629;-.7219,.7509,2.3619;-.7129,.8888,3.3141;-.7302,-.2399,2.1932;-.2417,-.4189,-2.2178;-1.0702,-.7536,-1.8161;-.2341,-.7043,-3.1352;-.2518,2.1994,-1.1217;-1.1523,2.2364,-.76;-.2568,1.4658,-1.7625;2.5643,-1.1916,-.418; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.0619068320 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 2.626e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.044 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4035,-1.0528,-.667;-3.2113,-1.5036,-.9261;-2.662,-.1755,-.3191;1.4873,.4345,.3707;4.859,-.9788,-.8366;-1.3322,-1.778,.8788;-2.5788,1.4747,.4215;-2.0873,1.3509,1.2564;1.2028,1.3717,.7184;.5639,1.2233,1.4786;-3.3631,1.9893,.629;.6444,1.8134,-.0556;4.13,-1.6019,-.8758;4.5039,-2.469,-.7095;1.6406,-.9144,-.2081;1.1352,-.9051,-1.044;-.6745,-1.7136,1.5869;.1804,-1.8593,1.1629;-.7219,.7509,2.3619;-.7129,.8888,3.3141;-.7302,-.2399,2.1932;-.2417,-.4189,-2.2178;-1.0702,-.7536,-1.8161;-.2341,-.7043,-3.1352;-.2518,2.1994,-1.1217;-1.1523,2.2364,-.76;-.2568,1.4658,-1.7625;2.5643,-1.1916,-.418; -686.93957257 623.06190683 -1310.00147940 -2175.07480007 865.07332067 -1369.61164944 682.67207688 2.00625116 44.999899119717 44.999899119717 89.999798239433 -45.130364383675 -4.025995126599 -49.156359510274 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-20.0469 -19.9483 -19.6720 -17.6688 -17.0048 -16.9466 -16.5171 -16.3570 -16.1579 -15.8276 -15.5685 -15.1526 -14.4931 -14.3915 -14.2921 -14.1568 -14.0921 -13.9730 -13.9315 -13.6615 -1.3403 -0.2101 0.0035 0.4158 0.5498 1.3389 1.7698 2.2952 2.6557 3.2641 3.5410 3.8530 4.3162 4.4261 4.7796 5.4802 5.6154 5.9660 6.5222 17.1050 17.1822 17.6408 19.0163 19.3960 19.6640 19.8570 19.9553 20.2116 20.7093 20.7739 21.0091 21.7115 21.9689 22.2300 22.5908 22.9010 23.0917 23.3195 23.5005 23.8912 24.6029 25.1078 25.2930 25.4092 25.8165 26.0833 26.7059 26.9198 27.3263 27.4717 27.7511 28.1376 28.5572 28.7893 29.2390 30.2531 30.7259 31.0596 31.6940 32.2922 32.3120 33.4342 33.7926 34.0294 35.7958 41.4542 42.9472 42.9675 43.9537 44.0564 44.2036 44.2198 44.2895 44.3241 44.3716 44.4955 44.5227 44.5739 44.6651 44.6886 44.8014 44.8316 44.8673 45.0248 45.0657 45.2811 45.5631 45.7698 46.0449 46.4366 47.1065 47.5200 48.0853 48.9673 49.5031 49.7214 49.7942 50.2915 50.3922 50.7342 61.8468 62.4860 62.7649 63.8327 64.6192 65.4073 65.9479 66.3915 67.4417 68.2187 68.9032 68.9385 69.2057 69.5969 70.2130 71.8018 72.4493 73.2428 75.0552 681.6101 684.4520 686.6213 687.6057 687.8736 690.0638 690.9718 691.4672 694.0134 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.874463 0.454610 0.464954 0.494394 0.454959 0.452481 -0.873059 0.465826 -0.872360 0.489819 0.457241 0.497309 -0.831437 0.455420 -0.923506 0.463518 -0.859564 0.450953 -0.895995 0.462536 0.479401 -0.878394 0.465622 0.453694 -0.862571 0.459087 0.461590 0.487935 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8745 0.5454 0.5350 0.5056 0.5450 0.5475 8.8731 0.5342 8.8724 0.5102 0.5428 0.5027 8.8314 0.5446 8.9235 0.5365 8.8596 0.5490 8.8960 0.5375 0.5206 8.8784 0.5344 0.5463 8.8626 0.5409 0.5384 0.5121 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8745 0.4546 0.4650 0.4944 0.4550 0.4525 -0.8731 0.4658 -0.8724 0.4898 0.4572 0.4973 -0.8314 0.4554 -0.9235 0.4635 -0.8596 0.4510 -0.8960 0.4625 0.4794 -0.8784 0.4656 0.4537 -0.8626 0.4591 0.4616 0.4879 1.6955 0.7777 0.8020 0.7805 0.7758 0.8069 1.6988 0.7985 1.7191 0.7887 0.7758 0.7753 1.7132 0.7753 1.6648 0.8026 1.6999 0.8004 1.6978 0.7718 0.7936 1.6923 0.8019 0.7787 1.7170 0.8021 0.8030 0.7896 1.6955 0.7777 0.8020 0.7805 0.7758 0.8069 1.6988 0.7985 1.7191 0.7887 0.7758 0.7753 1.7132 0.7753 1.6648 0.8026 1.6999 0.8004 1.6978 0.7718 0.7936 1.6923 0.8019 0.7787 1.7170 0.8021 0.8030 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7758 0.6697 0.1325 0.1287 0.5354 0.2421 0.7749 0.7191 0.6781 0.7737 0.1166 0.6015 0.5166 0.1841 0.2593 0.7745 0.1530 0.6816 0.6326 0.1170 0.7428 0.2003 0.7677 0.5893 0.6657 0.7766 0.1028 0.7116 0.6987 0 1 0 2 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010947613 -686.868479525120 -0.89988 0.61135 -0.28854 -1.12239 0.44432 -0.67808 -0.40994 0.15423 -0.25571 0.78002 1.98265 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,-1.0508,-.6672;-3.2089,-1.503,-.9255;-2.6604,-.174,-.319;1.4893,.4369,.3673;4.8569,-.9799,-.8365;-1.3318,-1.7753,.8771;-2.5795,1.473,.4239;-2.0875,1.3497,1.2583;1.2029,1.3726,.7182;.5653,1.2217,1.4786;-3.3642,1.9877,.6308;.6435,1.8158,-.0545;4.1281,-1.6032,-.877;4.5019,-2.4698,-.7032;1.6416,-.9124,-.2102;1.1356,-.9033,-1.0452;-.6754,-1.7121,1.5868;.1794,-1.8598,1.1631;-.7205,.7501,2.3636;-.7113,.8879,3.3155;-.7351,-.2408,2.1933;-.2415,-.4197,-2.2186;-1.0693,-.7547,-1.8163;-.234,-.7035,-3.1363;-.2525,2.199,-1.1236;-1.1533,2.2344,-.7628;-.2558,1.4629,-1.7611;2.565,-1.1905,-.4201; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.1053654024 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 2.634e-02 Time for diagonalization 0.006 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 0.017 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.4015,-1.0508,-.6672;-3.2089,-1.503,-.9255;-2.6604,-.174,-.319;1.4893,.4369,.3673;4.8569,-.9799,-.8365;-1.3318,-1.7753,.8771;-2.5795,1.473,.4239;-2.0875,1.3497,1.2583;1.2029,1.3726,.7182;.5653,1.2217,1.4786;-3.3642,1.9877,.6308;.6435,1.8158,-.0545;4.1281,-1.6032,-.877;4.5019,-2.4698,-.7032;1.6416,-.9124,-.2102;1.1356,-.9033,-1.0452;-.6754,-1.7121,1.5868;.1794,-1.8598,1.1631;-.7205,.7501,2.3636;-.7113,.8879,3.3155;-.7351,-.2408,2.1933;-.2415,-.4197,-2.2186;-1.0693,-.7547,-1.8163;-.234,-.7035,-3.1363;-.2525,2.199,-1.1236;-1.1533,2.2344,-.7628;-.2558,1.4629,-1.7611;2.565,-1.1905,-.4201; -686.93958303 623.10536540 -1310.04494844 -2175.15966166 865.11471322 -1369.61226721 682.67268418 2.00625029 44.999901435113 44.999901435113 89.999802870227 -45.130501154842 -4.026038518696 -49.156539673539 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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64.6333 65.4253 65.9625 66.4139 67.4458 68.2246 68.8889 68.9335 69.2116 69.5946 70.2411 71.8152 72.4945 73.2387 75.0052 681.6102 684.4528 686.6311 687.6065 687.8867 690.0770 690.9723 691.4763 694.0052 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.874660 0.454682 0.465137 0.494422 0.454965 0.452459 -0.873123 0.465789 -0.872381 0.489929 0.457322 0.497257 -0.831187 0.455434 -0.923703 0.463539 -0.859494 0.450919 -0.896182 0.462467 0.479547 -0.878479 0.465788 0.453798 -0.862420 0.458877 0.461432 0.487866 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8747 0.5453 0.5349 0.5056 0.5450 0.5475 8.8731 0.5342 8.8724 0.5101 0.5427 0.5027 8.8312 0.5446 8.9237 0.5365 8.8595 0.5491 8.8962 0.5375 0.5205 8.8785 0.5342 0.5462 8.8624 0.5411 0.5386 0.5121 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8747 0.4547 0.4651 0.4944 0.4550 0.4525 -0.8731 0.4658 -0.8724 0.4899 0.4573 0.4973 -0.8312 0.4554 -0.9237 0.4635 -0.8595 0.4509 -0.8962 0.4625 0.4795 -0.8785 0.4658 0.4538 -0.8624 0.4589 0.4614 0.4879 1.6955 0.7777 0.8019 0.7805 0.7757 0.8069 1.6986 0.7986 1.7191 0.7887 0.7758 0.7754 1.7137 0.7753 1.6644 0.8026 1.7000 0.8003 1.6976 0.7719 0.7933 1.6924 0.8017 0.7787 1.7171 0.8022 0.8032 0.7898 1.6955 0.7777 0.8019 0.7805 0.7757 0.8069 1.6986 0.7986 1.7191 0.7887 0.7758 0.7754 1.7137 0.7753 1.6644 0.8026 1.7000 0.8003 1.6976 0.7719 0.7933 1.6924 0.8017 0.7787 1.7171 0.8022 0.8032 0.7898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7758 0.6692 0.1326 0.1291 0.5351 0.2424 0.7748 0.7188 0.6781 0.7736 0.1167 0.6015 0.5169 0.1840 0.2591 0.7745 0.1535 0.6816 0.6323 0.1170 0.7431 0.2003 0.7677 0.5890 0.6655 0.7765 0.1033 0.7122 0.6985 0 1 0 2 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010949430 -686.868488821010 -0.90103 0.61296 -0.28807 -1.12600 0.44263 -0.68337 -0.40314 0.15327 -0.24987 0.78256 1.98912 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3954,-1.0459,-.6679;-3.2017,-1.5015,-.924;-2.6553,-.1701,-.3179;1.4909,.4396,.3662;4.8522,-.9844,-.8366;-1.3334,-1.7649,.8709;-2.5825,1.4669,.4306;-2.0881,1.3477,1.2635;1.2017,1.3747,.7184;.564,1.2232,1.4779;-3.3681,1.9814,.6356;.6447,1.8184,-.0554;4.123,-1.6074,-.8786;4.4958,-2.4722,-.6842;1.6447,-.9057,-.2176;1.1375,-.8969,-1.0507;-.6812,-1.7093,1.5858;.1736,-1.8627,1.164;-.7201,.7465,2.3676;-.7078,.8873,3.3187;-.7264,-.2452,2.197;-.2408,-.4211,-2.2211;-1.0681,-.7556,-1.8179;-.233,-.7004,-3.1397;-.2547,2.1968,-1.1292;-1.1555,2.2304,-.7696;-.2565,1.4549,-1.7596;2.5678,-1.1859,-.4267; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.2489497729 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 2.647e-02 Time for diagonalization 0.007 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 0.020 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3954,-1.0459,-.6679;-3.2017,-1.5015,-.924;-2.6553,-.1701,-.3179;1.4909,.4396,.3662;4.8522,-.9844,-.8366;-1.3334,-1.7649,.8709;-2.5825,1.4669,.4306;-2.0881,1.3477,1.2635;1.2017,1.3747,.7184;.564,1.2232,1.4779;-3.3681,1.9814,.6356;.6447,1.8184,-.0554;4.123,-1.6074,-.8786;4.4958,-2.4722,-.6842;1.6447,-.9057,-.2176;1.1375,-.8969,-1.0507;-.6812,-1.7093,1.5858;.1736,-1.8627,1.164;-.7201,.7465,2.3676;-.7078,.8873,3.3187;-.7264,-.2452,2.197;-.2408,-.4211,-2.2211;-1.0681,-.7556,-1.8179;-.233,-.7004,-3.1397;-.2547,2.1968,-1.1292;-1.1555,2.2304,-.7696;-.2565,1.4549,-1.7596;2.5678,-1.1859,-.4267; -686.93961458 623.24894977 -1310.18856436 -2175.44358437 865.25502001 -1369.61340697 682.67379239 2.00624870 44.999902618885 44.999902618885 89.999805237771 -45.130762277432 -4.026189628923 -49.156951906355 0 1 2 3 4 5 6 7 8 9 10 11 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63.8549 64.6782 65.4695 66.0083 66.4807 67.4419 68.2124 68.8354 68.9555 69.2150 69.6029 70.3066 71.8990 72.6237 73.1923 74.9057 681.6136 684.4557 686.6653 687.6122 687.9240 690.1094 690.9813 691.5290 693.9731 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.875322 0.454969 0.465926 0.494665 0.454887 0.452771 -0.873498 0.466134 -0.872486 0.489811 0.457454 0.497261 -0.830209 0.455366 -0.924775 0.463801 -0.859163 0.450376 -0.896426 0.462132 0.479818 -0.878892 0.466351 0.454156 -0.862127 0.458166 0.461088 0.487766 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8753 0.5450 0.5341 0.5053 0.5451 0.5472 8.8735 0.5339 8.8725 0.5102 0.5425 0.5027 8.8302 0.5446 8.9248 0.5362 8.8592 0.5496 8.8964 0.5379 0.5202 8.8789 0.5336 0.5458 8.8621 0.5418 0.5389 0.5122 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8753 0.4550 0.4659 0.4947 0.4549 0.4528 -0.8735 0.4661 -0.8725 0.4898 0.4575 0.4973 -0.8302 0.4554 -0.9248 0.4638 -0.8592 0.4504 -0.8964 0.4621 0.4798 -0.8789 0.4664 0.4542 -0.8621 0.4582 0.4611 0.4878 1.6956 0.7775 0.8014 0.7802 0.7757 0.8070 1.6980 0.7984 1.7190 0.7891 0.7757 0.7757 1.7153 0.7754 1.6624 0.8024 1.7003 0.8004 1.6971 0.7722 0.7927 1.6924 0.8011 0.7784 1.7173 0.8025 0.8037 0.7900 1.6956 0.7775 0.8014 0.7802 0.7757 0.8070 1.6980 0.7984 1.7190 0.7891 0.7757 0.7757 1.7153 0.7754 1.6624 0.8024 1.7003 0.8004 1.6971 0.7722 0.7927 1.6924 0.8011 0.7784 1.7173 0.8025 0.8037 0.7900 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7755 0.6672 0.1329 0.1304 0.5341 0.2431 0.7749 0.7172 0.6778 0.7735 0.1167 0.6013 0.5180 0.1844 0.2583 0.7746 0.1548 0.6812 0.6312 0.1171 0.7445 0.2007 0.7679 0.5880 0.6645 0.7761 0.1045 0.7139 0.6979 0 1 0 2 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010954812 -686.868492961418 -0.88284 0.61172 -0.27112 -1.12377 0.43586 -0.68791 -0.38306 0.14936 -0.23370 0.77546 1.97106 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3942,-1.0458,-.6678;-3.2006,-1.5014,-.9233;-2.654,-.1703,-.3162;1.4904,.4396,.3658;4.8523,-.9859,-.8374;-1.3334,-1.7631,.8703;-2.5821,1.4662,.4313;-2.0886,1.3453,1.2647;1.2018,1.375,.7178;.5646,1.2239,1.478;-3.3686,1.9787,.6369;.6443,1.818,-.0553;4.1226,-1.6086,-.8767;4.4946,-2.4726,-.6814;1.6446,-.9047,-.2178;1.1371,-.8965,-1.0512;-.6809,-1.7089,1.5851;.1739,-1.8617,1.1633;-.7184,.7469,2.3679;-.7065,.8866,3.3193;-.7299,-.2445,2.196;-.2407,-.4201,-2.2218;-1.0682,-.7546,-1.8187;-.2327,-.6992,-3.1406;-.2547,2.196,-1.1301;-1.1554,2.2318,-.7704;-.2578,1.4542,-1.761;2.5677,-1.1857,-.427; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.3143144290 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 2.643e-02 Time for diagonalization 0.006 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 0.021 sec 1 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 5 143.9946 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1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.4402930342 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 2.636e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.033 sec 1 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 5 143.9946 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0.6778 0.7735 0.1170 0.6011 0.5191 0.1844 0.2574 0.7744 0.1549 0.6811 0.6308 0.1172 0.7444 0.2010 0.7677 0.5878 0.6643 0.7760 0.1051 0.7149 0.6971 0 1 0 2 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010962016 -686.868511285162 -0.89430 0.61776 -0.27654 -1.12380 0.43267 -0.69113 -0.38200 0.14849 -0.23352 0.78017 1.98303 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3878,-1.0448,-.6669;-3.1947,-1.5016,-.9185;-2.648,-.1698,-.3114;1.4884,.4401,.3626;4.8509,-.9943,-.8415;-1.3331,-1.7555,.8641;-2.5834,1.4587,.4364;-2.0872,1.3393,1.269;1.2008,1.3767,.7156;.5643,1.2256,1.4769;-3.374,1.9628,.6462;.6439,1.8176,-.0562;4.1199,-1.6159,-.871;4.487,-2.4764,-.6574;1.643,-.8996,-.2199;1.1365,-.8913,-1.0549;-.6816,-1.7069,1.5806;.1742,-1.8605,1.1616;-.7137,.748,2.3685;-.7009,.8849,3.3205;-.7296,-.2432,2.1946;-.2404,-.4141,-2.2265;-1.0672,-.751,-1.8227;-.2331,-.6929,-3.1457;-.2561,2.1953,-1.1345;-1.1566,2.2379,-.776;-.2607,1.452,-1.7647;2.5664,-1.1824,-.4281; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.5863524279 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 2.633e-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 0.017 sec Total time needed 0.023 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3878,-1.0448,-.6669;-3.1947,-1.5016,-.9185;-2.648,-.1698,-.3114;1.4884,.4401,.3626;4.8509,-.9943,-.8415;-1.3331,-1.7555,.8641;-2.5834,1.4587,.4364;-2.0872,1.3393,1.269;1.2008,1.3767,.7156;.5643,1.2256,1.4769;-3.374,1.9628,.6462;.6439,1.8176,-.0562;4.1199,-1.6159,-.871;4.487,-2.4764,-.6574;1.643,-.8996,-.2199;1.1365,-.8913,-1.0549;-.6816,-1.7069,1.5806;.1742,-1.8605,1.1616;-.7137,.748,2.3685;-.7009,.8849,3.3205;-.7296,-.2432,2.1946;-.2404,-.4141,-2.2265;-1.0672,-.751,-1.8227;-.2331,-.6929,-3.1457;-.2561,2.1953,-1.1345;-1.1566,2.2379,-.776;-.2607,1.452,-1.7647;2.5664,-1.1824,-.4281; -686.93977625 623.58635243 -1310.52612868 -2176.11675641 865.59062774 -1369.61283039 682.67305414 2.00625002 44.999906929845 44.999906929845 89.999813859691 -45.130768548442 -4.026415704108 -49.157184252550 0 1 2 3 4 5 6 7 8 9 10 11 12 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64.6921 65.4800 65.9840 66.4530 67.4845 68.2216 68.8767 68.9526 69.2209 69.6249 70.2991 71.8533 72.5930 73.2615 75.0054 681.6101 684.4540 686.7013 687.5914 687.9720 690.1309 690.9917 691.5311 694.0152 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.875727 0.455040 0.466010 0.494912 0.455155 0.452872 -0.873459 0.465877 -0.872476 0.490201 0.457307 0.497019 -0.830382 0.455575 -0.924796 0.463930 -0.859921 0.450368 -0.896480 0.462390 0.479614 -0.878566 0.466608 0.454320 -0.862570 0.457928 0.461281 0.487972 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8757 0.5450 0.5340 0.5051 0.5448 0.5471 8.8735 0.5341 8.8725 0.5098 0.5427 0.5030 8.8304 0.5444 8.9248 0.5361 8.8599 0.5496 8.8965 0.5376 0.5204 8.8786 0.5334 0.5457 8.8626 0.5421 0.5387 0.5120 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8757 0.4550 0.4660 0.4949 0.4552 0.4529 -0.8735 0.4659 -0.8725 0.4902 0.4573 0.4970 -0.8304 0.4556 -0.9248 0.4639 -0.8599 0.4504 -0.8965 0.4624 0.4796 -0.8786 0.4666 0.4543 -0.8626 0.4579 0.4613 0.4880 1.6959 0.7774 0.8015 0.7796 0.7755 0.8074 1.6977 0.7987 1.7191 0.7885 0.7758 0.7764 1.7153 0.7752 1.6623 0.8023 1.6996 0.8004 1.6972 0.7720 0.7930 1.6935 0.8007 0.7783 1.7163 0.8021 0.8037 0.7897 1.6959 0.7774 0.8015 0.7796 0.7755 0.8074 1.6977 0.7987 1.7191 0.7885 0.7758 0.7764 1.7153 0.7752 1.6623 0.8023 1.6996 0.8004 1.6972 0.7720 0.7930 1.6935 0.8007 0.7783 1.7163 0.8021 0.8037 0.7897 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7754 0.6651 0.1328 0.1325 0.5326 0.2439 0.7747 0.7154 0.6777 0.7736 0.1171 0.6009 0.5202 0.1844 0.2567 0.7743 0.1552 0.6810 0.6304 0.1172 0.7446 0.2012 0.7676 0.5877 0.6642 0.7759 0.1056 0.7160 0.6966 0 1 0 2 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 7 18 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 15 21 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010967611 -686.868514294146 -0.89819 0.62157 -0.27662 -1.12846 0.43084 -0.69762 -0.36715 0.14661 -0.22055 0.78219 1.98818 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3851,-1.045,-.6654;-3.192,-1.5019,-.9168;-2.645,-.1688,-.3123;1.4879,.4412,.3602;4.8502,-.9986,-.843;-1.3325,-1.7536,.8618;-2.5852,1.4543,.4395;-2.0856,1.3385,1.2706;1.2003,1.3779,.7147;.5641,1.2259,1.4763;-3.3773,1.9553,.6514;.6433,1.8195,-.0559;4.1183,-1.6194,-.8671;4.484,-2.479,-.6463;1.6425,-.8972,-.2218;1.1363,-.8899,-1.0568;-.6819,-1.7064,1.5792;.1742,-1.8604,1.161;-.7123,.7478,2.3686;-.6985,.8846,3.3206;-.7266,-.2433,2.195;-.2404,-.412,-2.2284;-1.067,-.7487,-1.8244;-.2339,-.6899,-3.1478;-.2568,2.1963,-1.137;-1.1574,2.241,-.7796;-.2618,1.4522,-1.766;2.5656,-1.1813,-.429; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 623.6461562573 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 2.634e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.030 sec 1 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 5 143.9946 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.3851,-1.045,-.6654;-3.192,-1.5019,-.9168;-2.645,-.1688,-.3123;1.4879,.4412,.3602;4.8502,-.9986,-.843;-1.3325,-1.7536,.8618;-2.5852,1.4543,.4395;-2.0856,1.3385,1.2706;1.2003,1.3779,.7147;.5641,1.2259,1.4763;-3.3773,1.9553,.6514;.6433,1.8195,-.0559;4.1183,-1.6194,-.8671;4.484,-2.479,-.6463;1.6425,-.8972,-.2218;1.1363,-.8899,-1.0568;-.6819,-1.7064,1.5792;.1742,-1.8604,1.161;-.7123,.7478,2.3686;-.6985,.8846,3.3206;-.7266,-.2433,2.195;-.2404,-.412,-2.2284;-1.067,-.7487,-1.8244;-.2339,-.6899,-3.1478;-.2568,2.1963,-1.137;-1.1574,2.241,-.7796;-.2618,1.4522,-1.766;2.5656,-1.1813,-.429; 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 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(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 2.634e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.223 sec 1 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 5 143.9946 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