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:-2.8873,-.7116,-.8773;-2.8648,-.1861,-.0648;-3.7256,-.525,-1.3082;2.3259,2.37,.5073;-.255,-2.6244,.2648;-2.4582,-2.3904,-.0515;-2.1994,-.2289,1.9103;-2.6411,.1231,2.6881;1.3773,2.1559,.278;1.0483,1.3118,.8056;-2.2294,-1.1924,1.9873;1.2715,1.9879,-.7545;.5866,-2.1975,.0063;1.268,-2.8736,.029;3.8558,2.6996,.9071;4.5157,2.8869,.2304;-1.9876,-2.8841,.642;-2.3824,-3.7585,.6866;.583,.143,1.4799;-.3587,.1502,1.7243;.7297,-.6999,1.0064;-.2652,-.5611,-2.2019;.1475,-1.2226,-1.6265;-1.1892,-.5188,-1.9187;1.1244,1.6272,-2.1158;.8019,2.2818,-2.7396;.5772,.7965,-2.2248;4,3.3388,1.6185; 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 591.7563021272 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 2.331e-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 0.035 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: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:-2.8873,-.7116,-.8773;-2.8648,-.1861,-.0648;-3.7256,-.525,-1.3082;2.3259,2.37,.5073;-.255,-2.6244,.2648;-2.4582,-2.3904,-.0515;-2.1994,-.2289,1.9103;-2.6411,.1231,2.6881;1.3773,2.1559,.278;1.0483,1.3118,.8056;-2.2294,-1.1924,1.9873;1.2715,1.9879,-.7545;.5866,-2.1975,.0063;1.268,-2.8736,.029;3.8558,2.6996,.9071;4.5157,2.8869,.2304;-1.9876,-2.8841,.642;-2.3824,-3.7585,.6866;.583,.143,1.4799;-.3587,.1502,1.7243;.7297,-.6999,1.0064;-.2652,-.5611,-2.2019;.1475,-1.2226,-1.6265;-1.1892,-.5188,-1.9187;1.1244,1.6272,-2.1158;.8019,2.2818,-2.7396;.5772,.7965,-2.2248;4,3.3388,1.6185; -686.92775590 591.75630213 -1278.68405803 -2113.62858993 834.94453190 -1369.63416911 682.70641321 2.00618325 44.999957636913 44.999957636913 89.999915273825 -45.137162058339 -4.020695337691 -49.157857396029 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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-19.5657 -19.0519 -17.1308 -16.8244 -16.5189 -16.0934 -15.9988 -15.9204 -15.2518 -15.0740 -14.6343 -14.2754 -14.0942 -14.0445 -14.0236 -13.7325 -13.6006 -13.4990 -12.9806 -1.1462 -0.1593 0.3281 0.4815 0.7016 1.0828 2.2255 2.3405 2.6750 2.8852 3.2206 3.7354 4.0368 4.6209 5.2350 5.4974 6.1287 7.1679 7.5507 17.6745 17.8025 18.3284 18.6197 19.7595 19.8603 20.0517 20.3345 20.5611 20.8188 21.5091 21.6646 22.0135 22.3590 22.4426 22.6280 22.9671 23.2888 23.5515 23.9463 24.1797 24.5273 24.6676 25.1130 25.3945 25.8366 26.1753 26.3845 26.6019 26.9645 27.8490 28.1393 28.4808 28.7696 29.0348 29.3378 29.6195 30.0831 30.5403 30.5809 31.7386 32.2948 33.8009 33.8610 34.2560 35.4502 42.9361 43.1720 43.6861 43.7681 44.3466 44.4705 44.5193 44.5892 44.6911 44.7087 44.7257 44.7506 44.7982 44.8914 44.9980 45.0655 45.1641 45.2990 45.3182 45.4374 45.7478 46.2486 46.5197 46.7520 46.9489 47.3294 47.5654 48.4479 49.5603 49.6081 50.1917 50.3606 50.6749 50.8094 51.4041 61.1392 61.6055 62.2305 63.2959 64.4071 65.2325 65.8513 66.4703 68.0559 68.6085 69.3856 69.7005 70.2334 70.5565 70.7452 71.3164 73.0532 75.5454 77.3854 683.0420 683.6198 685.0107 687.6714 687.8376 688.9166 691.3085 692.6979 694.9225 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 -0.853208 0.457263 0.454276 0.499382 0.465285 0.459356 -0.849718 0.455500 -0.901401 0.507400 0.454864 0.502525 -0.873818 0.452482 -0.824245 0.458575 -0.866617 0.453406 -0.902272 0.461209 0.466770 -0.883252 0.451548 0.447102 -0.886131 0.449765 0.484993 0.458958 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 8.8532 0.5427 0.5457 0.5006 0.5347 0.5406 8.8497 0.5445 8.9014 0.4926 0.5451 0.4975 8.8738 0.5475 8.8242 0.5414 8.8666 0.5466 8.9023 0.5388 0.5332 8.8833 0.5485 0.5529 8.8861 0.5502 0.5150 0.5410 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 -0.8532 0.4573 0.4543 0.4994 0.4653 0.4594 -0.8497 0.4555 -0.9014 0.5074 0.4549 0.5025 -0.8738 0.4525 -0.8242 0.4586 -0.8666 0.4534 -0.9023 0.4612 0.4668 -0.8833 0.4515 0.4471 -0.8861 0.4498 0.4850 0.4590 1.7091 0.7970 0.7775 0.7782 0.8015 0.8008 1.7114 0.7764 1.6758 0.7640 0.7962 0.7703 1.6996 0.7795 1.7294 0.7726 1.6905 0.7791 1.6628 0.8051 0.8041 1.6675 0.8099 0.8119 1.6715 0.7818 0.7894 0.7721 1.7091 0.7970 0.7775 0.7782 0.8015 0.8008 1.7114 0.7764 1.6758 0.7640 0.7962 0.7703 1.6996 0.7795 1.7294 0.7726 1.6905 0.7791 1.6628 0.8051 0.8041 1.6675 0.8099 0.8119 1.6715 0.7818 0.7894 0.7721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7221 0.7760 0.1029 0.5984 0.1759 0.6680 0.1299 0.6965 0.7749 0.7317 0.1103 0.5128 0.5061 0.2487 0.2594 0.7768 0.1281 0.7713 0.7711 0.7774 0.6935 0.6727 0.7143 0.7262 0.1869 0.7778 0.5995 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009752232 -686.863523170560 -1.50094 0.77528 -0.72566 -0.69058 0.86123 0.17065 0.66153 0.13621 0.79774 1.09183 2.77520 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:-2.8881,-.7107,-.878;-2.8665,-.1891,-.0629;-3.7266,-.5242,-1.3078;2.3258,2.3709,.5057;-.2549,-2.6258,.2622;-2.4588,-2.3897,-.0491;-2.1995,-.2288,1.9106;-2.6422,.1209,2.6884;1.3772,2.1557,.2778;1.0512,1.3104,.805;-2.2314,-1.1922,1.9833;1.2683,1.989,-.7544;.5874,-2.1978,.0079;1.2697,-2.8732,.0306;3.8525,2.7042,.9078;4.5138,2.8818,.2337;-1.9868,-2.8845,.6426;-2.3818,-3.7587,.6874;.583,.1438,1.4805;-.3591,.1522,1.723;.7292,-.6996,1.0076;-.2645,-.5597,-2.2021;.1472,-1.223,-1.6279;-1.1879,-.5164,-1.9182;1.1248,1.6279,-2.1153;.8005,2.2819,-2.7386;.5806,.7953,-2.2258;4.0056,3.3374,1.6147; 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 591.7786890679 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 2.328e-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 0.019 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:-2.8881,-.7107,-.878;-2.8665,-.1891,-.0629;-3.7266,-.5242,-1.3078;2.3258,2.3709,.5057;-.2549,-2.6258,.2622;-2.4588,-2.3897,-.0491;-2.1995,-.2288,1.9106;-2.6422,.1209,2.6884;1.3772,2.1557,.2778;1.0512,1.3104,.805;-2.2314,-1.1922,1.9833;1.2683,1.989,-.7544;.5874,-2.1978,.0079;1.2697,-2.8732,.0306;3.8525,2.7042,.9078;4.5138,2.8818,.2337;-1.9868,-2.8845,.6426;-2.3818,-3.7587,.6874;.583,.1438,1.4805;-.3591,.1522,1.723;.7292,-.6996,1.0076;-.2645,-.5597,-2.2021;.1472,-1.223,-1.6279;-1.1879,-.5164,-1.9182;1.1248,1.6279,-2.1153;.8005,2.2819,-2.7386;.5806,.7953,-2.2258;4.0056,3.3374,1.6147; -686.92777584 591.77868907 -1278.70646491 -2113.65831130 834.95184639 -1369.65529589 682.72752005 2.00615217 44.999956072524 44.999956072524 89.999912145048 -45.139941456826 -4.020910587961 -49.160852044787 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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64.3957 65.2266 65.8552 66.4719 68.0652 68.7962 69.3860 69.7096 70.2338 70.5819 70.7386 71.3202 73.0698 75.5741 77.4049 683.0427 683.6300 685.0288 687.6769 687.8390 688.9186 691.3036 692.6966 694.9335 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 -0.853356 0.457093 0.454331 0.499813 0.465325 0.459161 -0.849901 0.455621 -0.901404 0.507350 0.454788 0.502480 -0.873873 0.452454 -0.825100 0.458628 -0.866516 0.453563 -0.902190 0.461354 0.466716 -0.883126 0.451413 0.447248 -0.886175 0.449765 0.485157 0.459380 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 8.8534 0.5429 0.5457 0.5002 0.5347 0.5408 8.8499 0.5444 8.9014 0.4926 0.5452 0.4975 8.8739 0.5475 8.8251 0.5414 8.8665 0.5464 8.9022 0.5386 0.5333 8.8831 0.5486 0.5528 8.8862 0.5502 0.5148 0.5406 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 -0.8534 0.4571 0.4543 0.4998 0.4653 0.4592 -0.8499 0.4556 -0.9014 0.5074 0.4548 0.5025 -0.8739 0.4525 -0.8251 0.4586 -0.8665 0.4536 -0.9022 0.4614 0.4667 -0.8831 0.4514 0.4472 -0.8862 0.4498 0.4852 0.4594 1.7088 0.7972 0.7775 0.7776 0.8014 0.8010 1.7112 0.7763 1.6758 0.7640 0.7963 0.7704 1.6993 0.7796 1.7286 0.7725 1.6907 0.7789 1.6629 0.8049 0.8041 1.6676 0.8100 0.8118 1.6716 0.7818 0.7892 0.7717 1.7088 0.7972 0.7775 0.7776 0.8014 0.8010 1.7112 0.7763 1.6758 0.7640 0.7963 0.7704 1.6993 0.7796 1.7286 0.7725 1.6907 0.7789 1.6629 0.8049 0.8041 1.6676 0.8100 0.8118 1.6716 0.7818 0.7892 0.7717 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7220 0.7760 0.1030 0.5985 0.1752 0.6681 0.1298 0.6967 0.7749 0.7315 0.1100 0.5129 0.5060 0.2487 0.2595 0.7768 0.1281 0.7714 0.7708 0.7773 0.6936 0.6728 0.7145 0.7262 0.1868 0.7778 0.5995 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009751149 -686.863598297053 -1.49722 0.77583 -0.72139 -0.70959 0.86406 0.15447 0.65338 0.13723 0.79061 1.08136 2.74859 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:-2.89,-.7109,-.875;-2.8674,-.1863,-.062;-3.727,-.5232,-1.3069;2.3225,2.3755,.5097;-.2535,-2.6257,.2679;-2.4579,-2.3926,-.0531;-2.2025,-.2308,1.9067;-2.643,.1187,2.6857;1.3764,2.1563,.2755;1.048,1.3126,.8038;-2.2276,-1.194,1.9827;1.2739,1.9879,-.7569;.5875,-2.199,.0076;1.2713,-2.8727,.0334;3.8495,2.7066,.9089;4.5128,2.8719,.235;-1.9878,-2.8835,.6424;-2.3812,-3.7583,.6897;.5835,.1444,1.4796;-.3582,.1519,1.7239;.7295,-.6993,1.0072;-.2639,-.5593,-2.2032;.1485,-1.2224,-1.6296;-1.1868,-.5159,-1.9179;1.1246,1.6276,-2.1168;.7996,2.2835,-2.7375;.5758,.7977,-2.2252;4.0122,3.3374,1.6129; 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 591.8007519173 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 2.326e-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 0.014 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 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:-2.89,-.7109,-.875;-2.8674,-.1863,-.062;-3.727,-.5232,-1.3069;2.3225,2.3755,.5097;-.2535,-2.6257,.2679;-2.4579,-2.3926,-.0531;-2.2025,-.2308,1.9067;-2.643,.1187,2.6857;1.3764,2.1563,.2755;1.048,1.3126,.8038;-2.2276,-1.194,1.9827;1.2739,1.9879,-.7569;.5875,-2.199,.0076;1.2713,-2.8727,.0334;3.8495,2.7066,.9089;4.5128,2.8719,.235;-1.9878,-2.8835,.6424;-2.3812,-3.7583,.6897;.5835,.1444,1.4796;-.3582,.1519,1.7239;.7295,-.6993,1.0072;-.2639,-.5593,-2.2032;.1485,-1.2224,-1.6296;-1.1868,-.5159,-1.9179;1.1246,1.6276,-2.1168;.7996,2.2835,-2.7375;.5758,.7977,-2.2252;4.0122,3.3374,1.6129; -686.92775958 591.80075192 -1278.72851150 -2113.69992001 834.97140851 -1369.66157693 682.73381735 2.00614287 44.999958860996 44.999958860996 89.999917721991 -45.140912401821 -4.020997413358 -49.161909815180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.2084 65.8262 66.4836 68.0712 68.8676 69.3921 69.7321 70.2478 70.6017 70.7196 71.2853 73.0965 75.5912 77.4308 683.0557 683.6350 685.0372 687.6723 687.8325 688.9031 691.2878 692.7038 694.9337 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 -0.853696 0.457363 0.454098 0.500156 0.465265 0.459562 -0.849957 0.455458 -0.901747 0.507420 0.454930 0.502664 -0.873854 0.452428 -0.825489 0.458649 -0.866579 0.453471 -0.901905 0.460991 0.466552 -0.882610 0.451631 0.447012 -0.886084 0.449720 0.485007 0.459541 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 8.8537 0.5426 0.5459 0.4998 0.5347 0.5404 8.8500 0.5445 8.9017 0.4926 0.5451 0.4973 8.8739 0.5476 8.8255 0.5414 8.8666 0.5465 8.9019 0.5390 0.5334 8.8826 0.5484 0.5530 8.8861 0.5503 0.5150 0.5405 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 -0.8537 0.4574 0.4541 0.5002 0.4653 0.4596 -0.8500 0.4555 -0.9017 0.5074 0.4549 0.5027 -0.8739 0.4524 -0.8255 0.4586 -0.8666 0.4535 -0.9019 0.4610 0.4666 -0.8826 0.4516 0.4470 -0.8861 0.4497 0.4850 0.4595 1.7081 0.7970 0.7777 0.7773 0.8015 0.8006 1.7112 0.7764 1.6754 0.7640 0.7962 0.7701 1.6992 0.7796 1.7282 0.7725 1.6907 0.7790 1.6631 0.8052 0.8043 1.6682 0.8098 0.8120 1.6714 0.7818 0.7893 0.7715 1.7081 0.7970 0.7777 0.7773 0.8015 0.8006 1.7112 0.7764 1.6754 0.7640 0.7962 0.7701 1.6992 0.7796 1.7282 0.7725 1.6907 0.7790 1.6631 0.8052 0.8043 1.6682 0.8098 0.8120 1.6714 0.7818 0.7893 0.7715 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7216 0.7762 0.1026 0.5984 0.1749 0.6682 0.1297 0.6966 0.7750 0.7313 0.1099 0.5131 0.5056 0.2485 0.2596 0.7768 0.1283 0.7715 0.7707 0.7773 0.6941 0.6729 0.7147 0.7265 0.1872 0.7779 0.5992 0 1 0 2 0 5 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009750566 -686.863600497128 -1.47486 0.77593 -0.69893 -0.71297 0.86436 0.15140 0.66876 0.13434 0.80309 1.07535 2.73332 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:-2.8899,-.7102,-.8755;-2.8682,-.1882,-.0608;-3.7274,-.5229,-1.3067;2.3218,2.3764,.5092;-.2533,-2.6262,.2661;-2.4585,-2.3921,-.0515;-2.202,-.2309,1.9072;-2.6443,.1174,2.6858;1.3757,2.1566,.2757;1.0485,1.3126,.8039;-2.2293,-1.1944,1.9804;1.2715,1.9887,-.7568;.5882,-2.199,.0086;1.2721,-2.8725,.0343;3.8484,2.7077,.9088;4.5135,2.8673,.235;-1.9871,-2.8839,.6426;-2.3811,-3.7584,.6904;.5837,.1446,1.48;-.3582,.1525,1.7234;.7295,-.6989,1.0073;-.2636,-.5585,-2.2032;.1484,-1.2223,-1.6301;-1.1865,-.5149,-1.9178;1.1249,1.6283,-2.1167;.7988,2.2837,-2.7374;.5784,.7968,-2.2259;4.0148,3.3386,1.6126; 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 591.7747715645 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 2.326e-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 0.024 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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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 591.7402777230 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 2.327e-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 0.024 sec Total time needed 0.031 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:-2.89,-.7098,-.8758;-2.8682,-.1903,-.0593;-3.7278,-.5216,-1.306;2.3201,2.3787,.5083;-.2525,-2.6266,.2644;-2.4581,-2.3925,-.0505;-2.203,-.2321,1.9066;-2.647,.1141,2.6852;1.3741,2.1578,.2758;1.0499,1.3126,.8035;-2.2301,-1.1959,1.977;1.2676,1.9906,-.7569;.5895,-2.1986,.01;1.2736,-2.8718,.0367;3.8468,2.7089,.9092;4.5155,2.8555,.2351;-1.9866,-2.8841,.6436;-2.381,-3.7583,.6923;.5831,.1452,1.4803;-.3589,.1537,1.7226;.7289,-.6985,1.0079;-.2633,-.5572,-2.2032;.1488,-1.2219,-1.6314;-1.1861,-.5135,-1.9173;1.1255,1.6296,-2.1168;.7981,2.2848,-2.737;.5804,.797,-2.2266;4.0196,3.3422,1.6109; 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 591.7402777230 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 2.327e-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 0.013 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 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