Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6399,-.3218,-.0281;-3.0277,-.4953,-.0559;-1.03,-1.582,.19;-1.1866,.1568,-1.2787;-1.2638,.6227,1.0178;-2.0047,.7581,1.6082;.5884,.003,2.3238;1.4532,1.7041,1.4572;.9696,-2.1163,.5724;1.3017,1.8543,-1.7151;.3773,1.6105,-1.8302;1.8782,-.8235,-1.9307;.9484,-1.0537,-2.0158;1.3359,2.1047,-.7652;1.8476,.154,-1.8445;.9791,2.3789,.9413;.0854,1.9987,.9133;1.5445,.0387,2.4401;1.856,-.655,1.8248;1.9246,-1.9858,.5858;2.0911,-1.566,-.2819; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 661.3453202275 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 2.272e-02 Time for diagonalization 0.011 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 0.027 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6399,-.3218,-.0281;-3.0277,-.4953,-.0559;-1.03,-1.582,.19;-1.1866,.1568,-1.2787;-1.2638,.6227,1.0178;-2.0047,.7581,1.6082;.5884,.003,2.3238;1.4532,1.7041,1.4572;.9696,-2.1163,.5724;1.3017,1.8543,-1.7151;.3773,1.6105,-1.8302;1.8782,-.8235,-1.9307;.9484,-1.0537,-2.0158;1.3359,2.1047,-.7652;1.8476,.154,-1.8445;.9791,2.3789,.9413;.0854,1.9987,.9133;1.5445,.0387,2.4401;1.856,-.655,1.8248;1.9246,-1.9858,.5858;2.0911,-1.566,-.2819; -781.17897895 661.34532023 -1442.52429918 -2415.79954004 973.27524087 -1557.75225919 776.57328024 2.00593080 45.999937127579 45.999937127579 91.999874255158 -49.182859158819 -4.178929285422 -53.361788444241 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.5594 -677.4575 -677.3609 -526.5294 -526.4026 -526.3510 -526.3223 -526.3084 -526.2581 -187.9108 -31.3855 -30.1365 -30.0548 -26.8019 -26.5275 -26.4695 -26.1090 -26.0060 -25.9500 -13.2555 -12.3107 -12.1970 -12.1636 -12.0166 -12.0016 -11.6797 -11.0725 -10.9588 -9.5158 -9.1169 -8.9810 -8.8151 -8.7257 -8.5709 -8.4752 -8.3167 -7.9098 -7.7640 -7.3541 -6.9583 -6.3476 -6.2927 -6.1807 -6.1350 -6.1180 -6.0259 6.3857 7.4298 8.0542 8.4164 9.7118 9.9120 10.4417 11.0838 11.3085 11.3569 12.4085 12.6376 12.7698 12.9739 14.0921 16.6949 16.7653 17.7763 18.9462 25.3909 26.3808 26.4956 27.7778 27.9387 28.6786 29.0338 29.2554 29.5088 30.2006 30.7761 31.1409 31.2186 31.4638 31.9044 32.0475 32.2105 32.4067 33.4957 33.9791 34.0498 34.5552 34.7365 35.6194 35.8061 36.0058 36.3218 36.6936 36.7853 37.4809 37.6730 38.1709 38.6269 38.9789 39.1262 39.8032 40.2541 40.6322 41.1182 41.3454 41.7732 42.1043 42.8835 44.0066 44.7536 45.7133 48.8843 49.6865 50.1077 51.2006 51.4191 51.7896 51.8313 51.9278 52.1768 52.4239 52.4735 52.6072 52.6365 52.7828 52.8267 52.9184 53.0252 53.0838 53.1194 54.1191 54.6662 54.8013 55.2460 55.5393 55.7064 56.4267 56.7179 58.1136 58.3524 58.5609 60.6097 66.5465 68.8512 69.5456 70.2445 70.6209 70.7281 72.3272 72.8400 73.4892 75.3257 76.5407 77.2719 77.9575 78.2302 78.4561 78.5743 87.2766 91.2016 92.5055 93.0051 274.6663 692.2157 692.8874 696.5908 697.4961 698.1447 698.7257 893.8710 894.5613 902.1058 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.699231 -0.410493 -0.418902 -0.419610 -0.744703 0.417494 0.416999 0.432821 0.427754 -0.892467 0.423339 -0.883133 0.423062 0.446841 0.445933 -0.900662 0.441542 -0.892786 0.440293 -0.895373 0.442821 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3008 9.4105 9.4189 9.4196 8.7447 0.5825 0.5830 0.5672 0.5722 8.8925 0.5767 8.8831 0.5769 0.5532 0.5541 8.9007 0.5585 8.8928 0.5597 8.8954 0.5572 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6992 -0.4105 -0.4189 -0.4196 -0.7447 0.4175 0.4170 0.4328 0.4278 -0.8925 0.4233 -0.8831 0.4231 0.4468 0.4459 -0.9007 0.4415 -0.8928 0.4403 -0.8954 0.4428 3.6640 0.9875 0.9811 0.9790 1.8706 0.8029 0.8282 0.8343 0.8240 1.6443 0.8218 1.6481 0.8123 0.8282 0.8287 1.6430 0.8206 1.6295 0.8327 1.6399 0.8287 3.6640 0.9875 0.9811 0.9790 1.8706 0.8029 0.8282 0.8343 0.8240 1.6443 0.8218 1.6481 0.8123 0.8282 0.8287 1.6430 0.8206 1.6295 0.8327 1.6399 0.8287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9478 0.8807 0.8776 0.8986 0.7912 0.7744 0.7162 0.1225 0.7590 0.7722 0.6739 0.1539 0.7886 0.6775 0.1400 0.1573 0.7204 0.6928 0.1436 0.6921 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 18 19 19 20 -0.008061885 -781.111276620250 15.38306 -16.35583 -0.97277 4.95667 -4.87942 0.07724 2.88916 -2.61499 0.27417 1.01362 2.57641 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0064,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 661.6240493958 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 2.268e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0064,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; -781.17908981 661.62404940 -1442.80313921 -2416.36208481 973.55894561 -1557.75841308 776.57932327 2.00592311 45.999937423620 45.999937423620 91.999874847239 -49.183607577098 -4.179086575379 -53.362694152477 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.5562 -677.4634 -677.3591 -526.5251 -526.3969 -526.3536 -526.3158 -526.3030 -526.2549 -187.9053 -31.3896 -30.1355 -30.0611 -26.7999 -26.5236 -26.4703 -26.1077 -26.0056 -25.9446 -13.2564 -12.3045 -12.1943 -12.1636 -12.0115 -12.0011 -11.6786 -11.0760 -10.9610 -9.5170 -9.1183 -8.9835 -8.8156 -8.7265 -8.5703 -8.4728 -8.3161 -7.9108 -7.7628 -7.3545 -6.9549 -6.3442 -6.2910 -6.1774 -6.1338 -6.1115 -6.0229 6.3929 7.4376 8.0625 8.4218 9.7194 9.9147 10.4473 11.0888 11.3132 11.3630 12.4175 12.6461 12.7769 12.9724 14.0941 16.7056 16.7755 17.7818 18.9598 25.3902 26.3757 26.4932 27.7827 27.9341 28.6828 29.0375 29.2521 29.5096 30.2050 30.7801 31.1443 31.2241 31.4726 31.9111 32.0502 32.2185 32.4099 33.4936 33.9856 34.0646 34.5699 34.7404 35.6206 35.8064 36.0142 36.3239 36.7001 36.7878 37.4854 37.6808 38.1811 38.6312 38.9830 39.1307 39.8101 40.2615 40.6371 41.1184 41.3455 41.7695 42.1091 42.8956 43.9974 44.7623 45.7049 48.8973 49.6993 50.1142 51.2144 51.4198 51.7890 51.8343 51.9254 52.1808 52.4235 52.4777 52.6161 52.6398 52.7797 52.8298 52.9185 53.0296 53.0925 53.1231 54.1203 54.6681 54.8055 55.2616 55.5441 55.7200 56.4338 56.7237 58.1181 58.3554 58.5567 60.6196 66.5668 68.8579 69.5432 70.2546 70.6352 70.7311 72.3521 72.8462 73.5120 75.3409 76.5509 77.2969 77.9759 78.2324 78.4606 78.5613 87.2914 91.2236 92.5180 93.0186 274.6936 692.2242 692.8946 696.6005 697.5038 698.1588 698.7226 893.8846 894.5710 902.1187 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.698383 -0.410428 -0.418272 -0.419537 -0.744547 0.417454 0.417008 0.432780 0.427880 -0.892836 0.423560 -0.883084 0.423283 0.446845 0.446031 -0.900987 0.441384 -0.892817 0.440458 -0.895383 0.442823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3016 9.4104 9.4183 9.4195 8.7445 0.5825 0.5830 0.5672 0.5721 8.8928 0.5764 8.8831 0.5767 0.5532 0.5540 8.9010 0.5586 8.8928 0.5595 8.8954 0.5572 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.6984 -0.4104 -0.4183 -0.4195 -0.7445 0.4175 0.4170 0.4328 0.4279 -0.8928 0.4236 -0.8831 0.4233 0.4468 0.4460 -0.9010 0.4414 -0.8928 0.4405 -0.8954 0.4428 3.6651 0.9875 0.9819 0.9791 1.8707 0.8029 0.8281 0.8344 0.8239 1.6440 0.8217 1.6484 0.8122 0.8281 0.8286 1.6425 0.8208 1.6297 0.8326 1.6402 0.8288 3.6651 0.9875 0.9819 0.9791 1.8707 0.8029 0.8281 0.8344 0.8239 1.6440 0.8217 1.6484 0.8122 0.8281 0.8286 1.6425 0.8208 1.6297 0.8326 1.6402 0.8288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9478 0.8814 0.8774 0.8990 0.7912 0.7746 0.7158 0.1231 0.7588 0.7719 0.6742 0.1535 0.7884 0.6778 0.1403 0.1570 0.7205 0.6921 0.1442 0.6918 0 1 0 2 0 3 0 4 4 5 6 17 7 15 7 17 8 19 9 10 9 13 9 14 11 12 11 14 11 20 13 15 15 16 17 18 18 19 19 20 -0.008067877 -781.111277211072 15.36419 -16.33943 -0.97524 4.95934 -4.87930 0.08004 2.89840 -2.62178 0.27662 1.01687 2.58468 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0064,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 661.6240493958 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 2.268e-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 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6379,-.3214,-.0291;-3.0251,-.4977,-.056;-1.0253,-1.5792,.1893;-1.1866,.1574,-1.2803;-1.2638,.6242,1.016;-2.0064,.7617,1.6036;.5883,.0014,2.3254;1.4544,1.6993,1.458;.9706,-2.1157,.5732;1.2984,1.8526,-1.716;.3733,1.6116,-1.8279;1.8763,-.8252,-1.9309;.9462,-1.0533,-2.0157;1.3348,2.1073,-.7673;1.8477,.1519,-1.8419;.9816,2.3755,.9413;.0868,1.998,.916;1.5441,.0372,2.4411;1.8559,-.6546,1.8235;1.925,-1.9831,.587;2.0901,-1.5628,-.2807; -781.17907277 661.62404940 -1442.80312217 -2416.36119211 973.55806994 -1557.75729111 776.57821834 2.00592452 45.999937423291 45.999937423291 91.999874846583 -49.183576560381 -4.179085544712 -53.362662105093 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 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