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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2833,1.7342,1.1258;-3.0855,1.3073,1.4311;-2.0381,1.3229,.2788;1.6235,.1701,.5184;1.4055,-.4337,4.034;.7598,-3.8687,-3.2816;.0471,-2.1911,-.4866;-.4804,-2.8438,-.0181;1.2624,1.4121,.0631;.9466,1.9011,.8463;.4589,-2.6646,-1.2471;.4655,1.2688,-.4958;.8462,-.3985,3.2548;.4914,.5146,3.1799;1.7569,-.8177,.9404;1.4519,-.7481,1.9174;1.1956,-3.4732,-2.5238;2.0874,-3.8269,-2.5047;-.0569,2.0347,2.4827;-.961,1.9496,2.082;-.042,2.8638,2.9678;-1.5753,1.1854,-3.7051;-2.4455,1.4791,-3.984;-.9456,1.7142,-4.2004;-1.0524,.6009,-1.126;-1.2642,.8351,-2.0566;-.9237,-.3564,-1.0957;1.1453,-1.4347,.4409; 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 583.9343792589 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 2.575e-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 0.060 sec Total time needed 0.066 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2833,1.7342,1.1258;-3.0855,1.3073,1.4311;-2.0381,1.3229,.2788;1.6235,.1701,.5184;1.4055,-.4337,4.034;.7598,-3.8687,-3.2816;.0471,-2.1911,-.4866;-.4804,-2.8438,-.0181;1.2624,1.4121,.0631;.9466,1.9011,.8463;.4589,-2.6646,-1.2471;.4655,1.2688,-.4958;.8462,-.3985,3.2548;.4914,.5146,3.1799;1.7569,-.8177,.9404;1.4519,-.7481,1.9174;1.1956,-3.4732,-2.5238;2.0874,-3.8269,-2.5047;-.0569,2.0347,2.4827;-.961,1.9496,2.082;-.042,2.8638,2.9678;-1.5753,1.1854,-3.7051;-2.4455,1.4791,-3.984;-.9456,1.7142,-4.2004;-1.0524,.6009,-1.126;-1.2642,.8351,-2.0566;-.9237,-.3564,-1.0957;1.1453,-1.4347,.4409; -686.92630707 583.93437926 -1270.86068633 -2097.99827797 827.13759164 -1369.65928162 682.73297454 2.00614198 45.000030999199 45.000030999199 90.000061998397 -45.141115956256 -4.022881131306 -49.163997087561 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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-19.7348 -19.5935 -19.3787 -17.3766 -16.7679 -16.5714 -16.2432 -15.9136 -15.6209 -15.3003 -15.2046 -14.7091 -14.2598 -14.0201 -13.8198 -13.7526 -13.7046 -13.6315 -13.5353 -13.2803 -0.7553 -0.1862 0.0730 0.5565 0.8503 1.4809 1.8367 2.2266 2.3818 2.7048 3.5068 4.4080 4.6022 5.0614 5.4173 5.9730 6.3078 6.6360 6.7632 17.2168 17.8856 18.3373 19.3440 19.6772 19.8508 19.8747 20.1442 20.4603 20.8862 21.3397 21.5945 21.9132 22.3444 22.5644 22.7377 22.9160 23.1576 23.2822 23.5319 23.5681 23.9380 24.6029 24.8757 25.4559 26.0308 26.3251 26.7783 27.5605 27.8439 28.0726 28.3001 28.5785 28.7753 28.9405 29.1579 29.5257 29.8722 30.3811 31.1401 31.8040 33.1097 33.4737 34.3474 34.5455 35.0452 42.1256 43.3516 43.5019 44.2777 44.3828 44.4667 44.5469 44.6648 44.7513 44.7558 44.9067 44.9267 44.9986 45.0477 45.0881 45.1893 45.2667 45.3182 45.3618 45.4806 45.5813 45.6751 45.7453 46.0409 46.5185 47.0101 47.3043 47.7045 48.5538 49.6208 49.9466 50.1597 50.2923 50.8517 51.3056 61.7360 61.9122 64.2963 64.8433 65.1843 65.3148 66.0482 66.5710 68.7707 68.8536 69.0611 69.4366 69.8593 70.6855 71.7867 72.2929 72.5602 73.6487 76.3110 682.4022 683.9277 685.2682 687.9985 689.3856 690.4581 691.1863 691.9712 694.5518 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 -0.866575 0.440905 0.460108 0.496509 0.453262 0.456054 -0.883023 0.451150 -0.877852 0.461204 0.487416 0.466194 -0.870153 0.471670 -0.884465 0.494208 -0.836436 0.457181 -0.891797 0.477193 0.450729 -0.827739 0.451438 0.451281 -0.904884 0.478984 0.448162 0.489277 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 8.8666 0.5591 0.5399 0.5035 0.5467 0.5439 8.8830 0.5488 8.8779 0.5388 0.5126 0.5338 8.8702 0.5283 8.8845 0.5058 8.8364 0.5428 8.8918 0.5228 0.5493 8.8277 0.5486 0.5487 8.9049 0.5210 0.5518 0.5107 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 -0.8666 0.4409 0.4601 0.4965 0.4533 0.4561 -0.8830 0.4512 -0.8779 0.4612 0.4874 0.4662 -0.8702 0.4717 -0.8845 0.4942 -0.8364 0.4572 -0.8918 0.4772 0.4507 -0.8277 0.4514 0.4513 -0.9049 0.4790 0.4482 0.4893 1.6728 0.7886 0.8043 0.7703 0.7789 0.7750 1.6971 0.7794 1.7042 0.8063 0.7849 0.8053 1.6901 0.7976 1.6984 0.7832 1.7045 0.7740 1.6859 0.7957 0.7810 1.7126 0.7784 0.7785 1.6784 0.7955 0.8061 0.7877 1.6728 0.7886 0.8043 0.7703 0.7789 0.7750 1.6971 0.7794 1.7042 0.8063 0.7849 0.8053 1.6901 0.7976 1.6984 0.7832 1.7045 0.7740 1.6859 0.7957 0.7810 1.7126 0.7784 0.7785 1.6784 0.7955 0.8061 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7870 0.6904 0.1701 0.1115 0.2942 0.4769 0.7763 0.7739 0.7780 0.6357 0.1816 0.6924 0.6619 0.1122 0.1467 0.1412 0.6569 0.2269 0.1372 0.5541 0.6026 0.7731 0.6221 0.7786 0.7781 0.7783 0.1453 0.6480 0.7338 0 1 0 2 0 19 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 13 18 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009448757 -686.861713326603 -1.36197 0.65297 -0.70901 -0.85479 -0.32799 -1.18278 -1.02603 -0.00956 -1.03558 1.72456 4.38348 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2825,1.7355,1.1231;-3.086,1.3117,1.4289;-2.0361,1.3209,.2776;1.6248,.1688,.5172;1.4093,-.4301,4.0318;.7606,-3.8698,-3.281;.047,-2.1935,-.4898;-.4842,-2.8438,-.0219;1.2633,1.4133,.0632;.9485,1.9017,.8472;.4599,-2.6693,-1.2485;.4655,1.2699,-.4943;.8473,-.3993,3.2537;.4874,.5118,3.1784;1.758,-.8185,.9392;1.4586,-.7454,1.9177;1.1966,-3.4738,-2.5236;2.0883,-3.8275,-2.5024;-.0582,2.0357,2.4815;-.9621,1.9486,2.0805;-.0458,2.8623,2.9704;-1.5754,1.1852,-3.7031;-2.4459,1.4796,-3.9808;-.946,1.7152,-4.1977;-1.053,.6019,-1.1244;-1.2654,.8359,-2.0551;-.9261,-.3556,-1.096;1.1417,-1.435,.4459; 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 583.9081232882 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 2.583e-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 0.163 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2825,1.7355,1.1231;-3.086,1.3117,1.4289;-2.0361,1.3209,.2776;1.6248,.1688,.5172;1.4093,-.4301,4.0318;.7606,-3.8698,-3.281;.047,-2.1935,-.4898;-.4842,-2.8438,-.0219;1.2633,1.4133,.0632;.9485,1.9017,.8472;.4599,-2.6693,-1.2485;.4655,1.2699,-.4943;.8473,-.3993,3.2537;.4874,.5118,3.1784;1.758,-.8185,.9392;1.4586,-.7454,1.9177;1.1966,-3.4738,-2.5236;2.0883,-3.8275,-2.5024;-.0582,2.0357,2.4815;-.9621,1.9486,2.0805;-.0458,2.8623,2.9704;-1.5754,1.1852,-3.7031;-2.4459,1.4796,-3.9808;-.946,1.7152,-4.1977;-1.053,.6019,-1.1244;-1.2654,.8359,-2.0551;-.9261,-.3556,-1.096;1.1417,-1.435,.4459; -686.92632858 583.90812329 -1270.83445187 -2097.94706251 827.11261064 -1369.65799705 682.73166847 2.00614394 45.000030271545 45.000030271545 90.000060543090 -45.140872403623 -4.022860987087 -49.163733390711 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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65.1504 65.3413 66.0474 66.5866 68.7407 68.8199 69.0579 69.4265 69.8557 70.6864 71.8402 72.3039 72.5797 73.6295 76.2548 682.3996 683.9236 685.2745 688.0045 689.3914 690.4724 691.1828 691.9807 694.5285 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 -0.866844 0.440838 0.460267 0.496462 0.453287 0.456160 -0.883279 0.450777 -0.877937 0.461251 0.487439 0.466206 -0.869883 0.471488 -0.883848 0.494086 -0.836340 0.457288 -0.891943 0.477069 0.450698 -0.827669 0.451441 0.451355 -0.904749 0.479024 0.448111 0.489246 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 8.8668 0.5592 0.5397 0.5035 0.5467 0.5438 8.8833 0.5492 8.8779 0.5387 0.5126 0.5338 8.8699 0.5285 8.8838 0.5059 8.8363 0.5427 8.8919 0.5229 0.5493 8.8277 0.5486 0.5486 8.9047 0.5210 0.5519 0.5108 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 -0.8668 0.4408 0.4603 0.4965 0.4533 0.4562 -0.8833 0.4508 -0.8779 0.4613 0.4874 0.4662 -0.8699 0.4715 -0.8838 0.4941 -0.8363 0.4573 -0.8919 0.4771 0.4507 -0.8277 0.4514 0.4514 -0.9047 0.4790 0.4481 0.4892 1.6725 0.7887 0.8042 0.7705 0.7789 0.7750 1.6963 0.7797 1.7042 0.8062 0.7849 0.8052 1.6907 0.7980 1.6991 0.7834 1.7047 0.7740 1.6857 0.7958 0.7811 1.7128 0.7784 0.7784 1.6787 0.7955 0.8061 0.7878 1.6725 0.7887 0.8042 0.7705 0.7789 0.7750 1.6963 0.7797 1.7042 0.8062 0.7849 0.8052 1.6907 0.7980 1.6991 0.7834 1.7047 0.7740 1.6857 0.7958 0.7811 1.7128 0.7784 0.7784 1.6787 0.7955 0.8061 0.7878 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7871 0.6896 0.1705 0.1122 0.2940 0.4774 0.7763 0.7738 0.7783 0.6352 0.1813 0.6924 0.6622 0.1121 0.1472 0.1408 0.6570 0.2273 0.1373 0.5540 0.6031 0.7729 0.6218 0.7787 0.7781 0.7782 0.1456 0.6478 0.7340 0 1 0 2 0 19 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 13 18 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009448085 -686.861727499844 -1.36913 0.65764 -0.71149 -0.85455 -0.32988 -1.18443 -1.01199 -0.01352 -1.02551 1.72069 4.37364 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2818,1.7363,1.1192;-3.0874,1.3162,1.4243;-2.0342,1.3203,.2743;1.6266,.1677,.5189;1.4169,-.4259,4.0279;.7621,-3.8716,-3.2795;.0454,-2.1959,-.4921;-.4877,-2.8453,-.0253;1.264,1.4148,.0647;.9485,1.9033,.8486;.4593,-2.6716,-1.2508;.4665,1.2706,-.4927;.8489,-.3989,3.2535;.4883,.5118,3.1774;1.7592,-.8194,.9388;1.4535,-.7492,1.9156;1.1971,-3.4754,-2.5217;2.0893,-3.8281,-2.4981;-.0619,2.0354,2.4818;-.9644,1.9505,2.0769;-.0498,2.8604,2.973;-1.5759,1.1855,-3.6992;-2.4466,1.4805,-3.9757;-.9467,1.7163,-4.193;-1.0546,.6022,-1.1212;-1.2658,.8377,-2.052;-.926,-.3553,-1.0972;1.1475,-1.4366,.442; 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 583.9118520445 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 2.590e-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 0.036 sec Total time needed 0.053 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2818,1.7363,1.1192;-3.0874,1.3162,1.4243;-2.0342,1.3203,.2743;1.6266,.1677,.5189;1.4169,-.4259,4.0279;.7621,-3.8716,-3.2795;.0454,-2.1959,-.4921;-.4877,-2.8453,-.0253;1.264,1.4148,.0647;.9485,1.9033,.8486;.4593,-2.6716,-1.2508;.4665,1.2706,-.4927;.8489,-.3989,3.2535;.4883,.5118,3.1774;1.7592,-.8194,.9388;1.4535,-.7492,1.9156;1.1971,-3.4754,-2.5217;2.0893,-3.8281,-2.4981;-.0619,2.0354,2.4818;-.9644,1.9505,2.0769;-.0498,2.8604,2.973;-1.5759,1.1855,-3.6992;-2.4466,1.4805,-3.9757;-.9467,1.7163,-4.193;-1.0546,.6022,-1.1212;-1.2658,.8377,-2.052;-.926,-.3553,-1.0972;1.1475,-1.4366,.442; -686.92635591 583.91185204 -1270.83820795 -2097.95379679 827.11558884 -1369.65591601 682.72956011 2.00614708 45.000033025794 45.000033025794 90.000066051588 -45.140671032623 -4.022862080347 -49.163533112971 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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-19.7362 -19.5885 -19.3772 -17.3661 -16.7710 -16.5778 -16.2409 -15.9134 -15.6136 -15.3021 -15.2145 -14.7026 -14.2430 -14.0263 -13.8262 -13.7571 -13.7070 -13.6286 -13.5341 -13.2692 -0.7536 -0.1862 0.0696 0.5602 0.8475 1.4867 1.8391 2.2222 2.3763 2.6950 3.4956 4.4140 4.6052 5.0779 5.4284 5.9746 6.3182 6.6339 6.7310 17.2265 17.8859 18.3439 19.3321 19.6825 19.8450 19.8759 20.1470 20.4635 20.8920 21.3407 21.5882 21.9138 22.3332 22.5569 22.7301 22.9052 23.1488 23.2866 23.5178 23.5592 23.9402 24.6047 24.8891 25.4540 26.0287 26.3459 26.7736 27.5611 27.8469 28.0762 28.3089 28.5653 28.7877 28.9483 29.1782 29.5009 29.8663 30.3603 31.1625 31.8102 33.1000 33.4765 34.3207 34.5355 35.0468 42.1303 43.3308 43.4783 44.2965 44.3856 44.4789 44.5619 44.6680 44.7377 44.7518 44.8934 44.9199 44.9963 45.0593 45.0781 45.1991 45.2674 45.3224 45.3606 45.4795 45.5781 45.6788 45.7550 46.0271 46.4999 46.9865 47.3209 47.7001 48.5433 49.6358 49.9509 50.1661 50.2874 50.8356 51.3093 61.7311 61.9028 64.3068 64.8937 65.1367 65.3591 66.0562 66.6173 68.7103 68.8023 69.0519 69.4288 69.8758 70.6749 71.8634 72.3231 72.6353 73.5756 76.2168 682.3976 683.9208 685.2865 688.0194 689.3980 690.4775 691.1936 691.9931 694.5031 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 -0.867475 0.440862 0.460681 0.496432 0.453273 0.456363 -0.883572 0.450619 -0.877905 0.461172 0.487305 0.465954 -0.869651 0.471548 -0.883273 0.494177 -0.836390 0.457425 -0.892256 0.477228 0.450535 -0.827596 0.451514 0.451396 -0.904706 0.478960 0.448168 0.489211 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 8.8675 0.5591 0.5393 0.5036 0.5467 0.5436 8.8836 0.5494 8.8779 0.5388 0.5127 0.5340 8.8697 0.5285 8.8833 0.5058 8.8364 0.5426 8.8923 0.5228 0.5495 8.8276 0.5485 0.5486 8.9047 0.5210 0.5518 0.5108 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 -0.8675 0.4409 0.4607 0.4964 0.4533 0.4564 -0.8836 0.4506 -0.8779 0.4612 0.4873 0.4660 -0.8697 0.4715 -0.8833 0.4942 -0.8364 0.4574 -0.8923 0.4772 0.4505 -0.8276 0.4515 0.4514 -0.9047 0.4790 0.4482 0.4892 1.6719 0.7887 0.8039 0.7709 0.7789 0.7748 1.6959 0.7799 1.7043 0.8062 0.7849 0.8053 1.6910 0.7979 1.7000 0.7833 1.7048 0.7739 1.6852 0.7957 0.7812 1.7130 0.7784 0.7784 1.6790 0.7955 0.8061 0.7882 1.6719 0.7887 0.8039 0.7709 0.7789 0.7748 1.6959 0.7799 1.7043 0.8062 0.7849 0.8053 1.6910 0.7979 1.7000 0.7833 1.7048 0.7739 1.6852 0.7957 0.7812 1.7130 0.7784 0.7784 1.6790 0.7955 0.8061 0.7882 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7870 0.6884 0.1709 0.1130 0.2934 0.4782 0.7764 0.7736 0.7784 0.6349 0.1810 0.6926 0.6627 0.1120 0.1476 0.1404 0.6570 0.2276 0.1373 0.5536 0.6037 0.7728 0.6212 0.7788 0.7781 0.7781 0.1459 0.6476 0.7339 0 1 0 2 0 19 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 13 18 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009448686 -686.861734843069 -1.36204 0.66084 -0.70120 -0.84949 -0.33488 -1.18437 -1.02228 -0.01474 -1.03702 1.72332 4.38033 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2817,1.7378,1.1166;-3.0881,1.3185,1.421;-2.0331,1.3203,.2728;1.6267,.1665,.5175;1.4185,-.4249,4.0259;.7635,-3.8734,-3.2785;.0442,-2.195,-.4929;-.4884,-2.8452,-.0267;1.2648,1.4152,.0655;.9493,1.9028,.8498;.4583,-2.6701,-1.252;.4673,1.2722,-.4919;.8503,-.3986,3.2523;.4889,.5118,3.1764;1.7591,-.8198,.9377;1.4548,-.7483,1.9151;1.198,-3.4761,-2.521;2.0896,-3.8298,-2.4959;-.0637,2.0338,2.4822;-.9661,1.9489,2.0766;-.0518,2.8594,2.9729;-1.5765,1.1863,-3.697;-2.4471,1.4814,-3.9733;-.9473,1.7175,-4.1904;-1.0539,.6016,-1.1203;-1.2669,.8362,-2.051;-.925,-.3559,-1.0949;1.1465,-1.4368,.4416; 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 583.9983918889 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 2.590e-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 0.017 sec Total time needed 0.138 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 584.1554469579 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 2.590e-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 0.014 sec Total time needed 0.025 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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0.1811 0.6931 0.6636 0.1116 0.1474 0.1398 0.6561 0.2284 0.1381 0.5523 0.6034 0.7728 0.6206 0.7788 0.7780 0.7781 0.1461 0.6472 0.7329 0 1 0 2 0 19 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 13 18 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009457806 -686.861742455792 -1.36031 0.66191 -0.69840 -0.84357 -0.34108 -1.18465 -1.02023 -0.01378 -1.03401 1.72056 4.37333 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4174,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; 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 584.2742759159 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 2.597e-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 0.027 sec Total time needed 0.035 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4174,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; -686.92652545 584.27427592 -1271.20080137 -2098.66543523 827.46463386 -1369.65936739 682.73284194 2.00614250 45.000038996342 45.000038996342 90.000077992685 -45.141162005309 -4.023117288373 -49.164279293682 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 0.0000 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-19.5859 -19.3719 -17.3828 -16.7714 -16.5873 -16.2450 -15.9154 -15.6241 -15.3107 -15.2126 -14.6998 -14.2604 -14.0283 -13.8301 -13.7699 -13.7019 -13.6263 -13.5279 -13.2643 -0.7558 -0.1868 0.0697 0.5554 0.8516 1.4884 1.8426 2.2223 2.3740 2.7061 3.4896 4.4300 4.6248 5.0918 5.4249 5.9900 6.3270 6.6519 6.7238 17.2092 17.8752 18.3301 19.3494 19.6749 19.8395 19.8564 20.1354 20.4595 20.8844 21.3393 21.5600 21.9035 22.3351 22.5654 22.7234 22.9046 23.1521 23.2880 23.5168 23.5676 23.9382 24.6106 24.8940 25.4864 26.0171 26.3533 26.7605 27.5867 27.8468 28.1095 28.3110 28.5660 28.7961 28.9481 29.1774 29.5061 29.8649 30.3617 31.1725 31.8230 33.1232 33.4833 34.3057 34.5295 35.0519 42.1313 43.3152 43.4735 44.2779 44.3993 44.4758 44.5419 44.6705 44.7397 44.7474 44.8760 44.9147 44.9954 45.0534 45.0772 45.2089 45.2738 45.3293 45.3674 45.4859 45.5789 45.6839 45.7573 46.0207 46.4984 47.0043 47.3198 47.7078 48.5282 49.6237 49.9912 50.1630 50.2784 50.8232 51.3109 61.7293 61.9026 64.2989 64.9379 65.1779 65.3497 66.1100 66.6009 68.7252 68.8051 69.0495 69.4581 69.9250 70.6589 71.8612 72.3586 72.6755 73.6293 76.2003 682.3959 683.9341 685.3087 688.0549 689.4044 690.4870 691.2249 692.0218 694.4953 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 -0.867893 0.440614 0.460956 0.496192 0.453489 0.456375 -0.883128 0.450926 -0.877406 0.460654 0.487675 0.465474 -0.869918 0.472111 -0.883472 0.494625 -0.836589 0.457423 -0.892583 0.477207 0.450490 -0.827484 0.451614 0.451512 -0.905933 0.479113 0.448550 0.489406 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 8.8679 0.5594 0.5390 0.5038 0.5465 0.5436 8.8831 0.5491 8.8774 0.5393 0.5123 0.5345 8.8699 0.5279 8.8835 0.5054 8.8366 0.5426 8.8926 0.5228 0.5495 8.8275 0.5484 0.5485 8.9059 0.5209 0.5515 0.5106 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 -0.8679 0.4406 0.4610 0.4962 0.4535 0.4564 -0.8831 0.4509 -0.8774 0.4607 0.4877 0.4655 -0.8699 0.4721 -0.8835 0.4946 -0.8366 0.4574 -0.8926 0.4772 0.4505 -0.8275 0.4516 0.4515 -0.9059 0.4791 0.4485 0.4894 1.6717 0.7889 0.8039 0.7716 0.7786 0.7748 1.6974 0.7796 1.7046 0.8065 0.7846 0.8056 1.6912 0.7976 1.6997 0.7826 1.7046 0.7739 1.6848 0.7958 0.7812 1.7133 0.7783 0.7783 1.6778 0.7954 0.8062 0.7879 1.6717 0.7889 0.8039 0.7716 0.7786 0.7748 1.6974 0.7796 1.7046 0.8065 0.7846 0.8056 1.6912 0.7976 1.6997 0.7826 1.7046 0.7739 1.6848 0.7958 0.7812 1.7133 0.7783 0.7783 1.6778 0.7954 0.8062 0.7879 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7872 0.6865 0.1722 0.1149 0.2915 0.4809 0.7761 0.7736 0.7781 0.6348 0.1812 0.6937 0.6643 0.1112 0.1474 0.1392 0.6553 0.2293 0.1387 0.5512 0.6032 0.7728 0.6201 0.7788 0.7780 0.7780 0.1464 0.6468 0.7323 0 1 0 2 0 19 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 13 18 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009463427 -686.861744513868 -1.36191 0.66347 -0.69843 -0.84038 -0.34585 -1.18622 -1.01739 -0.01351 -1.03090 1.71979 4.37137 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4174,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; 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 584.2742759159 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 2.597e-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 0.015 sec Total time needed 0.022 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:15;1;13;17;7;9;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4174,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; -686.92652274 584.27427592 -1271.20079866 -2098.66541128 827.46461262 -1369.65920275 682.73268001 2.00614273 45.000038996110 45.000038996110 90.000077992220 -45.141157295086 -4.023117146741 -49.164274441827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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