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:1.0062,1.4442,-2.7096;.1596,1.6073,-2.2583;1.265,2.2651,-3.1328;1.3198,.7358,.3904;3.2704,.3251,-.826;1.3666,-1.2752,4.8902;-3.3239,2.7295,-.3021;-4.1569,2.3532,-.0123;.5029,.9026,.9335;.2697,-.0174,1.4369;-3.5106,3.6273,-.5839;-.2461,1.121,.2435;2.3222,.1711,-.8547;1.9587,.6622,-1.6428;.911,-2.2505,-.6102;1.5615,-1.5485,-.7928;1.1814,-1.952,4.2354;.8212,-2.6988,4.7196;-.0012,-1.2702,1.9304;.2737,-1.9089,1.2535;.4189,-1.5191,2.7863;-1.5139,-1.2088,-1.6407;-1.6518,-1.4229,-2.565;-.7318,-1.7088,-1.3514;-1.1422,1.2871,-.9121;-1.9515,1.8171,-.7305;-1.4142,.3768,-1.2072;1.3066,-3.0805,-.8865; 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 592.9870435328 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 2.346e-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 0.196 sec Total time needed 0.202 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:1.0062,1.4442,-2.7096;.1596,1.6073,-2.2583;1.265,2.2651,-3.1328;1.3198,.7358,.3904;3.2704,.3251,-.826;1.3666,-1.2752,4.8902;-3.3239,2.7295,-.3021;-4.1569,2.3532,-.0123;.5029,.9026,.9335;.2697,-.0174,1.4369;-3.5106,3.6273,-.5839;-.2461,1.121,.2435;2.3222,.1711,-.8547;1.9587,.6622,-1.6428;.911,-2.2505,-.6102;1.5615,-1.5485,-.7928;1.1814,-1.952,4.2354;.8212,-2.6988,4.7196;-.0012,-1.2702,1.9304;.2737,-1.9089,1.2535;.4189,-1.5191,2.7863;-1.5139,-1.2088,-1.6407;-1.6518,-1.4229,-2.565;-.7318,-1.7088,-1.3514;-1.1422,1.2871,-.9121;-1.9515,1.8171,-.7305;-1.4142,.3768,-1.2072;1.3066,-3.0805,-.8865; -686.92681287 592.98704353 -1279.91385640 -2116.23840174 836.32454533 -1369.65983446 682.73302158 2.00614265 45.000027883031 45.000027883031 90.000055766061 -45.142313437300 -4.024056032122 -49.166369469422 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 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-19.8003 -19.7938 -19.5162 -19.3901 -17.3043 -16.7423 -16.4565 -16.1296 -15.9007 -15.4336 -15.3495 -15.0416 -14.7395 -14.1828 -13.9068 -13.8265 -13.7857 -13.6474 -13.5759 -13.5069 -13.2731 -0.7886 0.0543 0.1571 0.5179 0.9270 1.4260 2.0678 2.4477 2.5140 2.8665 3.7475 3.8202 4.4813 5.1011 5.4920 5.8417 6.3105 6.6542 7.3340 17.3324 17.5588 17.9539 19.3595 19.4892 19.8881 20.1649 20.1790 20.4614 21.1210 21.5141 22.0114 22.2516 22.4115 22.8060 22.9134 22.9733 23.1965 23.2765 23.3734 23.6916 24.2317 24.6121 25.0001 25.2319 25.8866 26.6465 26.9406 27.6488 27.8717 28.0887 28.2062 28.4651 28.6027 28.8325 29.2351 29.4976 30.4148 30.7693 31.2304 32.2055 33.0990 33.6211 34.0929 34.3947 34.8167 42.9056 43.0703 43.5139 44.1819 44.4290 44.5694 44.7179 44.7564 44.8530 44.8680 44.9177 44.9892 45.0605 45.1046 45.1142 45.1849 45.1918 45.3255 45.3937 45.4618 45.4997 45.7076 45.7926 46.3106 46.5433 46.8803 47.7700 48.1217 49.2681 49.8362 50.0031 50.3237 50.4172 50.6115 51.2870 61.9430 62.1251 63.7033 64.0028 65.0073 65.7246 66.2244 67.0965 69.0144 69.1183 69.1412 69.2300 69.8446 70.6593 71.8707 72.3305 73.0550 74.1948 76.3436 683.3001 684.2502 685.0921 686.3879 689.1582 690.1968 691.0199 693.1403 694.7208 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 -0.862303 0.460165 0.446394 0.480533 0.455390 0.452014 -0.832343 0.453066 -0.881531 0.504630 0.452799 0.499670 -0.890462 0.480208 -0.869896 0.461929 -0.825699 0.452818 -0.897301 0.462046 0.481905 -0.860608 0.441987 0.457341 -0.943058 0.489312 0.480249 0.450743 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 8.8623 0.5398 0.5536 0.5195 0.5446 0.5480 8.8323 0.5469 8.8815 0.4954 0.5472 0.5003 8.8905 0.5198 8.8699 0.5381 8.8257 0.5472 8.8973 0.5380 0.5181 8.8606 0.5580 0.5427 8.9431 0.5107 0.5198 0.5493 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 -0.8623 0.4602 0.4464 0.4805 0.4554 0.4520 -0.8323 0.4531 -0.8815 0.5046 0.4528 0.4997 -0.8905 0.4802 -0.8699 0.4619 -0.8257 0.4528 -0.8973 0.4620 0.4819 -0.8606 0.4420 0.4573 -0.9431 0.4893 0.4802 0.4507 1.6818 0.8020 0.7846 0.7969 0.7776 0.7779 1.7070 0.7773 1.7035 0.7632 0.7776 0.7736 1.6953 0.7924 1.6927 0.8018 1.7177 0.7771 1.6737 0.7985 0.7941 1.6819 0.7872 0.8070 1.6590 0.7873 0.7930 0.7809 1.6818 0.8020 0.7846 0.7969 0.7776 0.7779 1.7070 0.7773 1.7035 0.7632 0.7776 0.7736 1.6953 0.7924 1.6927 0.8018 1.7177 0.7771 1.6737 0.7985 0.7941 1.6819 0.7872 0.8070 1.6590 0.7873 0.7930 0.7809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6938 0.7830 0.1797 0.1060 0.6265 0.1666 0.7740 0.7776 0.7764 0.7765 0.1443 0.4820 0.5296 0.2803 0.2427 0.6093 0.1098 0.6877 0.1101 0.7792 0.7770 0.1522 0.7076 0.6381 0.7864 0.6951 0.1742 0.6381 0.6142 0 1 0 2 0 13 1 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009823433 -686.861587987633 0.37245 -0.03697 0.33548 0.01717 0.17856 0.19573 -0.34456 0.61914 0.27458 0.47566 1.20903 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:1.0074,1.4456,-2.7107;.1612,1.6084,-2.2588;1.2671,2.2667,-3.1336;1.3186,.7353,.3914;3.2708,.3265,-.8256;1.37,-1.2758,4.891;-3.3236,2.73,-.303;-4.1568,2.354,-.0124;.5019,.9012,.9348;.2693,-.0192,1.4388;-3.5114,3.6261,-.5886;-.2474,1.1192,.2457;2.3228,.1729,-.855;1.9595,.6608,-1.6454;.9108,-2.2505,-.6118;1.561,-1.5483,-.7937;1.1822,-1.9535,4.2374;.8201,-2.6977,4.724;.0001,-1.2707,1.9323;.2755,-1.9092,1.2558;.4204,-1.5194,2.7885;-1.5164,-1.2089,-1.6408;-1.656,-1.4206,-2.566;-.732,-1.7074,-1.3549;-1.1431,1.2865,-.9115;-1.9528,1.816,-.73;-1.414,.3767,-1.2087;1.306,-3.0807,-.8882; 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 592.8198219030 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 2.344e-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 0.019 sec Total time needed 0.027 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:1.0074,1.4456,-2.7107;.1612,1.6084,-2.2588;1.2671,2.2667,-3.1336;1.3186,.7353,.3914;3.2708,.3265,-.8256;1.37,-1.2758,4.891;-3.3236,2.73,-.303;-4.1568,2.354,-.0124;.5019,.9012,.9348;.2693,-.0192,1.4388;-3.5114,3.6261,-.5886;-.2474,1.1192,.2457;2.3228,.1729,-.855;1.9595,.6608,-1.6454;.9108,-2.2505,-.6118;1.561,-1.5483,-.7937;1.1822,-1.9535,4.2374;.8201,-2.6977,4.724;.0001,-1.2707,1.9323;.2755,-1.9092,1.2558;.4204,-1.5194,2.7885;-1.5164,-1.2089,-1.6408;-1.656,-1.4206,-2.566;-.732,-1.7074,-1.3549;-1.1431,1.2865,-.9115;-1.9528,1.816,-.73;-1.414,.3767,-1.2087;1.306,-3.0807,-.8882; -686.92675088 592.81982190 -1279.74657278 -2115.90803855 836.16146576 -1369.65631905 682.72956818 2.00614765 45.000028478777 45.000028478777 90.000056957553 -45.141887912687 -4.023963212394 -49.165851125081 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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66.2207 67.0885 69.0094 69.1145 69.1326 69.2241 69.8397 70.6643 71.8622 72.3181 73.0736 74.1987 76.3613 683.2988 684.2490 685.0884 686.3885 689.1553 690.1900 691.0109 693.1460 694.7201 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 -0.862356 0.460098 0.446488 0.480565 0.455346 0.451968 -0.832205 0.453002 -0.881591 0.504789 0.452785 0.499645 -0.890542 0.480255 -0.869792 0.461727 -0.825618 0.452859 -0.897132 0.462076 0.482011 -0.860213 0.441862 0.457203 -0.943157 0.489213 0.479966 0.450746 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 8.8624 0.5399 0.5535 0.5194 0.5447 0.5480 8.8322 0.5470 8.8816 0.4952 0.5472 0.5004 8.8905 0.5197 8.8698 0.5383 8.8256 0.5471 8.8971 0.5379 0.5180 8.8602 0.5581 0.5428 8.9432 0.5108 0.5200 0.5493 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 -0.8624 0.4601 0.4465 0.4806 0.4553 0.4520 -0.8322 0.4530 -0.8816 0.5048 0.4528 0.4996 -0.8905 0.4803 -0.8698 0.4617 -0.8256 0.4529 -0.8971 0.4621 0.4820 -0.8602 0.4419 0.4572 -0.9432 0.4892 0.4800 0.4507 1.6817 0.8021 0.7845 0.7969 0.7776 0.7779 1.7071 0.7774 1.7034 0.7629 0.7776 0.7737 1.6951 0.7923 1.6926 0.8020 1.7178 0.7771 1.6739 0.7984 0.7940 1.6824 0.7873 0.8071 1.6587 0.7874 0.7933 0.7809 1.6817 0.8021 0.7845 0.7969 0.7776 0.7779 1.7071 0.7774 1.7034 0.7629 0.7776 0.7737 1.6951 0.7923 1.6926 0.8020 1.7178 0.7771 1.6739 0.7984 0.7940 1.6824 0.7873 0.8071 1.6587 0.7874 0.7933 0.7809 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6940 0.7829 0.1795 0.1058 0.6268 0.1663 0.7740 0.7776 0.7765 0.7765 0.1444 0.4814 0.5299 0.2805 0.2426 0.6095 0.1097 0.6880 0.1101 0.7792 0.7769 0.1523 0.7077 0.6379 0.7865 0.6952 0.1745 0.6381 0.6143 0 1 0 2 0 13 1 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009817550 -686.861586412949 0.37343 -0.03710 0.33634 0.01854 0.17612 0.19466 -0.34911 0.62357 0.27446 0.47575 1.20927 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:1.0089,1.4477,-2.7136;.164,1.6116,-2.2601;1.2705,2.2681,-3.1371;1.317,.7343,.393;3.2714,.3272,-.8232;1.3786,-1.277,4.8927;-3.3228,2.7307,-.305;-4.1562,2.3552,-.0128;.5007,.8978,.937;.2694,-.0238,1.442;-3.5133,3.623,-.6004;-.2485,1.1165,.2494;2.3236,.1745,-.8569;1.9621,.6692,-1.6438;.9096,-2.2496,-.6162;1.561,-1.5483,-.7966;1.1839,-1.9559,4.2419;.8171,-2.6946,4.7336;.0037,-1.2723,1.9365;.2775,-1.9118,1.2604;.4241,-1.5214,2.7929;-1.5214,-1.2084,-1.6434;-1.6627,-1.4163,-2.5699;-.7361,-1.7072,-1.3606;-1.1443,1.2848,-.9108;-1.9533,1.8159,-.7297;-1.4163,.375,-1.2064;1.303,-3.0807,-.8924; 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 592.4883776062 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 2.341e-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 0.025 sec Total time needed 0.032 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:1.0089,1.4477,-2.7136;.164,1.6116,-2.2601;1.2705,2.2681,-3.1371;1.317,.7343,.393;3.2714,.3272,-.8232;1.3786,-1.277,4.8927;-3.3228,2.7307,-.305;-4.1562,2.3552,-.0128;.5007,.8978,.937;.2694,-.0238,1.442;-3.5133,3.623,-.6004;-.2485,1.1165,.2494;2.3236,.1745,-.8569;1.9621,.6692,-1.6438;.9096,-2.2496,-.6162;1.561,-1.5483,-.7966;1.1839,-1.9559,4.2419;.8171,-2.6946,4.7336;.0037,-1.2723,1.9365;.2775,-1.9118,1.2604;.4241,-1.5214,2.7929;-1.5214,-1.2084,-1.6434;-1.6627,-1.4163,-2.5699;-.7361,-1.7072,-1.3606;-1.1443,1.2848,-.9108;-1.9533,1.8159,-.7297;-1.4163,.375,-1.2064;1.303,-3.0807,-.8924; -686.92663067 592.48837761 -1279.41500828 -2115.25811825 835.84310998 -1369.65385927 682.72722860 2.00615092 45.000028688670 45.000028688670 90.000057377341 -45.141459580197 -4.023806300698 -49.165265880895 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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-19.7899 -19.5137 -19.3803 -17.2913 -16.7281 -16.4592 -16.1208 -15.8938 -15.4210 -15.3402 -15.0456 -14.7315 -14.1681 -13.9000 -13.8243 -13.7835 -13.6576 -13.5715 -13.5042 -13.2644 -0.7859 0.0473 0.1568 0.5184 0.9272 1.4234 2.0595 2.4363 2.5116 2.8533 3.7432 3.8187 4.4714 5.0958 5.4703 5.8414 6.3112 6.6797 7.3459 17.3565 17.5586 17.9556 19.3629 19.4994 19.8688 20.1638 20.1859 20.4808 21.1171 21.5126 22.0097 22.2503 22.4181 22.7984 22.9235 22.9717 23.1970 23.2828 23.3757 23.6733 24.2317 24.6193 24.9885 25.2206 25.8692 26.6321 26.9342 27.6235 27.8521 28.0939 28.1963 28.4724 28.6027 28.8246 29.2317 29.5048 30.4235 30.7819 31.2260 32.1677 33.0808 33.6137 34.0934 34.3664 34.8162 42.9035 43.0724 43.5197 44.1898 44.4425 44.5744 44.7269 44.7744 44.8656 44.8806 44.9217 44.9862 45.0598 45.0973 45.1169 45.1877 45.1982 45.3272 45.3956 45.4599 45.5020 45.6976 45.7908 46.3250 46.5497 46.8831 47.7668 48.1321 49.2623 49.8569 50.0119 50.3372 50.4241 50.6204 51.2834 61.9227 62.1185 63.6704 63.9526 64.9758 65.6781 66.2366 67.0637 69.0059 69.1121 69.1200 69.2213 69.8476 70.6711 71.8620 72.2975 73.0979 74.1767 76.3904 683.2934 684.2480 685.0769 686.3886 689.1419 690.1750 691.0145 693.1536 694.7124 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 -0.861790 0.459944 0.446391 0.480326 0.455077 0.451969 -0.831999 0.452934 -0.881700 0.505250 0.452703 0.499506 -0.890474 0.480008 -0.869862 0.461729 -0.825558 0.452953 -0.896756 0.462114 0.482296 -0.860032 0.441880 0.457160 -0.943335 0.488921 0.479795 0.450549 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 8.8618 0.5401 0.5536 0.5197 0.5449 0.5480 8.8320 0.5471 8.8817 0.4947 0.5473 0.5005 8.8905 0.5200 8.8699 0.5383 8.8256 0.5470 8.8968 0.5379 0.5177 8.8600 0.5581 0.5428 8.9433 0.5111 0.5202 0.5495 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 -0.8618 0.4599 0.4464 0.4803 0.4551 0.4520 -0.8320 0.4529 -0.8817 0.5053 0.4527 0.4995 -0.8905 0.4800 -0.8699 0.4617 -0.8256 0.4530 -0.8968 0.4621 0.4823 -0.8600 0.4419 0.4572 -0.9433 0.4889 0.4798 0.4505 1.6823 0.8022 0.7846 0.7972 0.7778 0.7779 1.7074 0.7774 1.7031 0.7622 0.7776 0.7741 1.6947 0.7926 1.6920 0.8020 1.7180 0.7770 1.6743 0.7983 0.7937 1.6825 0.7873 0.8071 1.6583 0.7876 0.7935 0.7810 1.6823 0.8022 0.7846 0.7972 0.7778 0.7779 1.7074 0.7774 1.7031 0.7622 0.7776 0.7741 1.6947 0.7926 1.6920 0.8020 1.7180 0.7770 1.6743 0.7983 0.7937 1.6825 0.7873 0.8071 1.6583 0.7876 0.7935 0.7810 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6946 0.7830 0.1797 0.1054 0.6273 0.1661 0.7742 0.7777 0.7765 0.7765 0.1444 0.4801 0.5306 0.2811 0.2423 0.6096 0.1094 0.6884 0.1097 0.7793 0.7769 0.1525 0.7082 0.6374 0.7865 0.6955 0.1744 0.6383 0.6145 0 1 0 2 0 13 1 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009804384 -686.861590569654 0.37386 -0.03757 0.33629 0.02739 0.16940 0.19679 -0.34399 0.62996 0.28597 0.48332 1.22849 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:1.0106,1.4504,-2.7127;.164,1.6132,-2.2622;1.2718,2.2704,-3.1366;1.3166,.7346,.3948;3.2721,.3292,-.8229;1.3858,-1.2776,4.8934;-3.3226,2.7315,-.3055;-4.1556,2.3558,-.0133;.5002,.8955,.939;.2711,-.0277,1.4444;-3.5153,3.6205,-.6102;-.2488,1.114,.2518;2.3242,.1763,-.8555;1.9621,.6671,-1.6444;.9088,-2.2483,-.6175;1.5591,-1.547,-.8016;1.1851,-1.9568,4.2449;.8143,-2.6917,4.7396;.0062,-1.2741,1.9394;.2774,-1.9147,1.2632;.4266,-1.5238,2.7957;-1.5243,-1.2077,-1.6455;-1.6652,-1.415,-2.5715;-.7401,-1.7077,-1.362;-1.1441,1.2847,-.9101;-1.9529,1.8161,-.7297;-1.4167,.3758,-1.2081;1.3008,-3.0791,-.8963; 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 592.3269145203 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 2.338e-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 0.027 sec Total time needed 0.036 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:1.0106,1.4504,-2.7127;.164,1.6132,-2.2622;1.2718,2.2704,-3.1366;1.3166,.7346,.3948;3.2721,.3292,-.8229;1.3858,-1.2776,4.8934;-3.3226,2.7315,-.3055;-4.1556,2.3558,-.0133;.5002,.8955,.939;.2711,-.0277,1.4444;-3.5153,3.6205,-.6102;-.2488,1.114,.2518;2.3242,.1763,-.8555;1.9621,.6671,-1.6444;.9088,-2.2483,-.6175;1.5591,-1.547,-.8016;1.1851,-1.9568,4.2449;.8143,-2.6917,4.7396;.0062,-1.2741,1.9394;.2774,-1.9147,1.2632;.4266,-1.5238,2.7957;-1.5243,-1.2077,-1.6455;-1.6652,-1.415,-2.5715;-.7401,-1.7077,-1.362;-1.1441,1.2847,-.9101;-1.9529,1.8161,-.7297;-1.4167,.3758,-1.2081;1.3008,-3.0791,-.8963; -686.92656677 592.32691452 -1279.25348129 -2114.94034306 835.68686177 -1369.65460579 682.72803902 2.00614963 45.000028671295 45.000028671295 90.000057342591 -45.141616045738 -4.023758791301 -49.165374837040 0 1 2 3 4 5 6 7 8 9 10 11 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0.7766 0.7767 0.1444 0.4793 0.5312 0.2814 0.2419 0.6100 0.1093 0.6887 0.1095 0.7795 0.7769 0.1527 0.7085 0.6370 0.7865 0.6959 0.1742 0.6385 0.6149 0 1 0 2 0 13 1 24 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 23 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009797811 -686.861596244870 0.36823 -0.03569 0.33255 0.02148 0.16670 0.18818 -0.36190 0.63734 0.27544 0.47103 1.19725 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:1.0105,1.4512,-2.7118;.1643,1.614,-2.2606;1.2707,2.2715,-3.1353;1.3173,.732,.3959;3.2719,.3294,-.8236;1.3887,-1.2772,4.893;-3.3233,2.7321,-.307;-4.1556,2.3563,-.0137;.5006,.8938,.9395;.2697,-.0296,1.4441;-3.5164,3.6204,-.6132;-.2472,1.1141,.2514;2.3238,.1761,-.855;1.9616,.6669,-1.6436;.9066,-2.2488,-.6192;1.5574,-1.5466,-.798;1.1853,-1.9562,4.2456;.8133,-2.6903,4.7404;.007,-1.2758,1.9397;.28,-1.9158,1.2637;.4279,-1.5232,2.7962;-1.5255,-1.2076,-1.6463;-1.6654,-1.416,-2.5717;-.7413,-1.7067,-1.3619;-1.1434,1.2853,-.91;-1.9525,1.8157,-.7293;-1.4159,.3771,-1.2103;1.3012,-3.0781,-.8987; 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 592.3179106975 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 2.337e-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 0.059 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 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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:1.0105,1.4512,-2.7118;.1643,1.614,-2.2606;1.2707,2.2715,-3.1353;1.3173,.732,.3959;3.2719,.3294,-.8236;1.3887,-1.2772,4.893;-3.3233,2.7321,-.307;-4.1556,2.3563,-.0137;.5006,.8938,.9395;.2697,-.0296,1.4441;-3.5164,3.6204,-.6132;-.2472,1.1141,.2514;2.3238,.1761,-.855;1.9616,.6669,-1.6436;.9066,-2.2488,-.6192;1.5574,-1.5466,-.798;1.1853,-1.9562,4.2456;.8133,-2.6903,4.7404;.007,-1.2758,1.9397;.28,-1.9158,1.2637;.4279,-1.5232,2.7962;-1.5255,-1.2076,-1.6463;-1.6654,-1.416,-2.5717;-.7413,-1.7067,-1.3619;-1.1434,1.2853,-.91;-1.9525,1.8157,-.7293;-1.4159,.3771,-1.2103;1.3012,-3.0781,-.8987; 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 592.3179106975 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 2.337e-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 0.025 sec Total time needed 0.032 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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