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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5335,.4789,.3303;.9698,-.1923,1.4471;-.836,.7877,.4541;1.2579,1.6404,.0983;.733,-.4163,-.8723;.2701,-1.3443,-.834;.5943,.0293,-1.7776;.3462,2.965,-1.1195;-1.4322,-.3841,3.4314;.4719,-2.707,2.1607;.3378,.8014,-3.08;1.1402,.9264,-3.5987;-.3671,-2.6494,-.6976;-1.2701,-2.6843,-1.0205;.0623,1.6993,-2.7745;-.4029,-2.8639,.2787;-1.8786,-.7874,2.68;-1.69,-.1932,1.9417;-.2511,3.1285,-1.8609;-1.1293,3.07,-1.4735;-.4128,-2.9729,1.896;-.994,-2.2567,2.232; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.7159109733 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 2.054e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5335,.4789,.3303;.9698,-.1923,1.4471;-.836,.7877,.4541;1.2579,1.6404,.0983;.733,-.4163,-.8723;.2701,-1.3443,-.834;.5943,.0293,-1.7776;.3462,2.965,-1.1195;-1.4322,-.3841,3.4314;.4719,-2.707,2.1607;.3378,.8014,-3.08;1.1402,.9264,-3.5987;-.3671,-2.6494,-.6976;-1.2701,-2.6843,-1.0205;.0623,1.6993,-2.7745;-.4029,-2.8639,.2787;-1.8786,-.7874,2.68;-1.69,-.1932,1.9417;-.2511,3.1285,-1.8609;-1.1293,3.07,-1.4735;-.4128,-2.9729,1.896;-.994,-2.2567,2.232; -781.68987800 676.71591097 -1458.40578898 -2432.14639333 973.74060435 -1558.67705934 776.98718134 2.00605248 45.999994292661 45.999994292661 91.999988585321 -49.226873336804 -4.184947107156 -53.411820443960 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8751 -681.7788 -681.6086 -531.4038 -531.0523 -531.0196 -530.8467 -530.6982 -530.4361 -192.4030 -35.7951 -34.5182 -34.4488 -31.7671 -31.1879 -30.9195 -30.7445 -30.6113 -30.1905 -17.8774 -17.8357 -16.9571 -16.7642 -16.7254 -16.5274 -16.2388 -16.0780 -15.4135 -15.1458 -13.8200 -13.4497 -13.1955 -13.1333 -12.7185 -12.6259 -12.4639 -12.3414 -12.0583 -11.8741 -11.6254 -11.4336 -10.9294 -10.7084 -10.6143 -10.4056 -10.1688 2.6086 2.9986 3.6408 3.9298 4.5659 5.6363 5.9562 6.6372 7.4144 7.6957 8.0961 8.4206 8.5303 9.0134 9.9893 10.3028 11.1134 12.8544 14.2986 15.0221 21.5134 22.1697 22.2841 22.7853 23.2496 23.6847 24.1387 24.8662 25.0170 25.0793 25.9148 26.3083 26.4816 27.0319 27.0961 27.8649 28.2107 28.4259 29.6555 29.8623 29.9435 30.7094 31.1999 31.2730 31.6001 31.7079 32.0799 32.1301 32.3565 32.9700 33.3268 33.5835 33.8717 34.1720 34.2541 34.8479 35.3618 35.6410 36.4416 36.8082 37.1572 37.5479 37.9145 39.9558 40.5997 41.1006 42.1497 45.0381 45.7340 46.1679 46.8854 47.2185 47.4523 47.6091 47.7303 47.7763 47.8827 48.0599 48.1370 48.1602 48.4312 48.5076 48.5733 48.6724 48.7756 48.8527 49.0808 49.3664 50.1341 51.7727 51.8906 52.5898 52.6893 53.5012 53.9445 56.5470 56.9273 59.7770 65.5307 66.1504 66.6646 67.7811 67.9292 68.2794 68.7932 69.1732 69.7567 72.4726 72.9737 73.7649 74.3917 75.2947 76.3130 79.9918 82.5064 88.2607 88.9207 89.2972 270.0734 687.5712 688.3649 691.5528 693.4389 695.2787 698.0099 890.1991 892.0958 899.6485 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.724341 -0.371484 -0.409973 -0.382335 -0.806266 0.520510 0.509636 0.462906 0.429532 0.434133 -0.863751 0.437016 -0.873777 0.434658 0.465625 0.475836 -0.843212 0.460824 -0.838681 0.438406 -0.863123 0.459179 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2757 9.3715 9.4100 9.3823 8.8063 0.4795 0.4904 0.5371 0.5705 0.5659 8.8638 0.5630 8.8738 0.5653 0.5344 0.5242 8.8432 0.5392 8.8387 0.5616 8.8631 0.5408 5.0000 9.0000 9.0000 9.0000 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 0.7243 -0.3715 -0.4100 -0.3823 -0.8063 0.5205 0.5096 0.4629 0.4295 0.4341 -0.8638 0.4370 -0.8738 0.4347 0.4656 0.4758 -0.8432 0.4608 -0.8387 0.4384 -0.8631 0.4592 3.6339 1.0389 0.9994 1.0318 1.8258 0.7492 0.7650 0.7923 0.7970 0.7971 1.6940 0.7908 1.6831 0.7930 0.8069 0.7996 1.6982 0.7972 1.7138 0.7907 1.6908 0.8128 3.6339 1.0389 0.9994 1.0318 1.8258 0.7492 0.7650 0.7923 0.7970 0.7971 1.6940 0.7908 1.6831 0.7930 0.8069 0.7996 1.6982 0.7972 1.7138 0.7907 1.6908 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9863 0.8805 0.9287 0.7322 0.5023 0.5383 0.2403 0.2192 0.7239 0.7970 0.7872 0.7895 0.6468 0.7901 0.6055 0.1590 0.1924 0.7187 0.1441 0.7886 0.6674 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008209502 -781.621526851645 -5.44737 5.07490 -0.37247 -5.87940 6.23295 0.35355 -4.88310 4.35827 -0.52483 0.73429 1.86641 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5355,.4788,.33;.9691,-.1939,1.447;-.8337,.7883,.4515;1.2608,1.6394,.099;.7344,-.4161,-.8728;.2719,-1.3441,-.8339;.5945,.0295,-1.7774;.3448,2.964,-1.1193;-1.4318,-.3847,3.4269;.4708,-2.7071,2.1621;.3366,.8034,-3.0779;1.1347,.926,-3.5978;-.3668,-2.6489,-.6967;-1.2703,-2.6826,-1.0185;.0654,1.702,-2.7739;-.4023,-2.8639,.2796;-1.8784,-.7868,2.6782;-1.6907,-.1923,1.9406;-.2529,3.1277,-1.8604;-1.1301,3.0664,-1.4736;-.4135,-2.9732,1.8969;-.9951,-2.2568,2.2318; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.8820495766 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 2.053e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5355,.4788,.33;.9691,-.1939,1.447;-.8337,.7883,.4515;1.2608,1.6394,.099;.7344,-.4161,-.8728;.2719,-1.3441,-.8339;.5945,.0295,-1.7774;.3448,2.964,-1.1193;-1.4318,-.3847,3.4269;.4708,-2.7071,2.1621;.3366,.8034,-3.0779;1.1347,.926,-3.5978;-.3668,-2.6489,-.6967;-1.2703,-2.6826,-1.0185;.0654,1.702,-2.7739;-.4023,-2.8639,.2796;-1.8784,-.7868,2.6782;-1.6907,-.1923,1.9406;-.2529,3.1277,-1.8604;-1.1301,3.0664,-1.4736;-.4135,-2.9732,1.8969;-.9951,-2.2568,2.2318; -781.68990141 676.88204958 -1458.57195099 -2432.46634557 973.89439458 -1558.69672998 777.00682857 2.00602707 45.999993850374 45.999993850374 91.999987700748 -49.229455974514 -4.185175454218 -53.414631428732 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.8725 -681.7811 -681.6096 -531.4019 -531.0447 -531.0195 -530.8457 -530.6965 -530.4355 -192.4003 -35.7974 -34.5211 -34.4491 -31.7726 -31.2026 -30.9259 -30.7635 -30.6254 -30.1937 -17.8796 -17.8398 -16.9760 -16.7616 -16.7337 -16.5430 -16.2410 -16.0815 -15.4160 -15.1492 -13.8271 -13.4523 -13.1967 -13.1384 -12.7226 -12.6296 -12.4672 -12.3445 -12.0603 -11.8764 -11.6267 -11.4321 -10.9333 -10.7107 -10.6160 -10.4114 -10.1689 2.6176 3.0093 3.6507 3.9501 4.5712 5.6367 5.9646 6.6440 7.4166 7.7081 8.1054 8.4191 8.5341 9.0165 9.9954 10.3059 11.1194 12.8546 14.3068 15.0241 21.5124 22.1683 22.2863 22.7824 23.2553 23.6951 24.1448 24.8797 25.0179 25.0919 25.9261 26.3162 26.4916 27.0381 27.1011 27.8689 28.2071 28.4269 29.6585 29.8626 29.9486 30.7181 31.2002 31.2764 31.6049 31.7111 32.0843 32.1297 32.3651 32.9709 33.3282 33.5943 33.8736 34.1741 34.2571 34.8518 35.3703 35.6491 36.4438 36.8112 37.1612 37.5441 37.9206 39.9616 40.5954 41.0983 42.1508 45.0545 45.7414 46.1587 46.8843 47.2141 47.4493 47.5960 47.7277 47.7637 47.8821 48.0533 48.1321 48.1518 48.4345 48.5108 48.5696 48.6751 48.7753 48.8518 49.0775 49.3611 50.1269 51.7738 51.8858 52.5954 52.6845 53.5080 53.9389 56.5565 56.9427 59.7822 65.5425 66.1795 66.6806 67.8249 68.0225 68.2953 68.7995 69.1761 69.7637 72.4859 73.0199 73.8480 74.4022 75.3003 76.3314 80.0000 82.5193 88.2760 88.9170 89.3101 270.0857 687.5788 688.3705 691.5573 693.4549 695.2789 698.0112 890.2103 892.1026 899.6646 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.723915 -0.371654 -0.409887 -0.381984 -0.806156 0.520536 0.509784 0.462902 0.429774 0.434123 -0.864184 0.437099 -0.873781 0.434609 0.465667 0.475810 -0.843327 0.460758 -0.838693 0.438600 -0.863126 0.459214 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2761 9.3717 9.4099 9.3820 8.8062 0.4795 0.4902 0.5371 0.5702 0.5659 8.8642 0.5629 8.8738 0.5654 0.5343 0.5242 8.8433 0.5392 8.8387 0.5614 8.8631 0.5408 5.0000 9.0000 9.0000 9.0000 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 0.7239 -0.3717 -0.4099 -0.3820 -0.8062 0.5205 0.5098 0.4629 0.4298 0.4341 -0.8642 0.4371 -0.8738 0.4346 0.4657 0.4758 -0.8433 0.4608 -0.8387 0.4386 -0.8631 0.4592 3.6345 1.0387 0.9993 1.0322 1.8259 0.7492 0.7649 0.7923 0.7967 0.7971 1.6935 0.7906 1.6831 0.7930 0.8070 0.7997 1.6982 0.7972 1.7138 0.7906 1.6908 0.8128 3.6345 1.0387 0.9993 1.0322 1.8259 0.7492 0.7649 0.7923 0.7967 0.7971 1.6935 0.7906 1.6831 0.7930 0.8070 0.7997 1.6982 0.7972 1.7138 0.7906 1.6908 0.8128 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9861 0.8807 0.9293 0.7322 0.5025 0.5385 0.2402 0.2189 0.7240 0.7968 0.7872 0.7894 0.6467 0.7901 0.6055 0.1592 0.1924 0.7191 0.1440 0.7884 0.6675 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008212717 -781.621554518543 -5.46038 5.08766 -0.37272 -5.87743 6.23061 0.35317 -4.88056 4.35496 -0.52560 0.73478 1.86767 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5381,.4786,.3295;.9682,-.1959,1.447;-.8305,.7905,.4487;1.2656,1.6376,.1003;.7372,-.4164,-.8731;.2745,-1.3441,-.8331;.5955,.0292,-1.777;.3443,2.9649,-1.1172;-1.4305,-.3841,3.4215;.4692,-2.7076,2.1644;.3347,.8039,-3.0765;1.1296,.9299,-3.5984;-.3658,-2.6486,-.6952;-1.2698,-2.6799,-1.0161;.0603,1.7009,-2.7716;-.4017,-2.8637,.2811;-1.8793,-.7856,2.675;-1.6922,-.1924,1.9366;-.2527,3.1268,-1.8591;-1.1302,3.0619,-1.4743;-.4148,-2.9739,1.8983;-.9966,-2.2567,2.231; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 676.9879895570 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 2.052e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5381,.4786,.3295;.9682,-.1959,1.447;-.8305,.7905,.4487;1.2656,1.6376,.1003;.7372,-.4164,-.8731;.2745,-1.3441,-.8331;.5955,.0292,-1.777;.3443,2.9649,-1.1172;-1.4305,-.3841,3.4215;.4692,-2.7076,2.1644;.3347,.8039,-3.0765;1.1296,.9299,-3.5984;-.3658,-2.6486,-.6952;-1.2698,-2.6799,-1.0161;.0603,1.7009,-2.7716;-.4017,-2.8637,.2811;-1.8793,-.7856,2.675;-1.6922,-.1924,1.9366;-.2527,3.1268,-1.8591;-1.1302,3.0619,-1.4743;-.4148,-2.9739,1.8983;-.9966,-2.2567,2.231; -781.68989869 676.98798956 -1458.67788825 -2432.66933249 973.99144424 -1558.70442392 777.01452522 2.00601710 45.999993936270 45.999993936270 91.999987872541 -49.230436048308 -4.185257763578 -53.415693811885 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8748 -681.7805 -681.6100 -531.4040 -531.0394 -531.0245 -530.8454 -530.6980 -530.4361 -192.3993 -35.8001 -34.5231 -34.4503 -31.7770 -31.2099 -30.9303 -30.7715 -30.6312 -30.1959 -17.8820 -17.8421 -16.9799 -16.7598 -16.7428 -16.5507 -16.2431 -16.0851 -15.4183 -15.1515 -13.8308 -13.4552 -13.1982 -13.1417 -12.7249 -12.6321 -12.4695 -12.3467 -12.0613 -11.8785 -11.6281 -11.4347 -10.9362 -10.7126 -10.6163 -10.4150 -10.1700 2.6179 3.0109 3.6536 3.9574 4.5726 5.6317 5.9634 6.6453 7.4158 7.7098 8.1114 8.4165 8.5349 9.0165 9.9967 10.3083 11.1187 12.8551 14.3138 15.0247 21.5133 22.1657 22.2793 22.7774 23.2576 23.6964 24.1439 24.8846 25.0191 25.0979 25.9287 26.3155 26.4911 27.0390 27.1004 27.8727 28.2044 28.4235 29.6575 29.8601 29.9504 30.7214 31.2030 31.2760 31.5972 31.7080 32.0824 32.1324 32.3658 32.9711 33.3266 33.6011 33.8705 34.1756 34.2570 34.8543 35.3788 35.6494 36.4456 36.8100 37.1656 37.5428 37.9247 39.9636 40.5922 41.1007 42.1508 45.0583 45.7506 46.1536 46.8833 47.2143 47.4453 47.5938 47.7271 47.7584 47.8804 48.0477 48.1317 48.1470 48.4275 48.5107 48.5676 48.6721 48.7767 48.8444 49.0712 49.3553 50.1209 51.7745 51.8813 52.5944 52.6839 53.5133 53.9352 56.5601 56.9642 59.7858 65.5315 66.1782 66.6900 67.8412 68.0367 68.2965 68.7982 69.1747 69.7659 72.4851 73.0322 73.8914 74.4050 75.3009 76.3333 79.9988 82.5281 88.2834 88.9177 89.3189 270.0908 687.5772 688.3674 691.5567 693.4594 695.2809 698.0112 890.2184 892.1105 899.6757 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.723383 -0.371912 -0.409925 -0.381541 -0.805978 0.520525 0.509932 0.462989 0.429926 0.434112 -0.864544 0.437245 -0.873672 0.434495 0.465626 0.475704 -0.843232 0.460656 -0.838487 0.438618 -0.863040 0.459121 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2766 9.3719 9.4099 9.3815 8.8060 0.4795 0.4901 0.5370 0.5701 0.5659 8.8645 0.5628 8.8737 0.5655 0.5344 0.5243 8.8432 0.5393 8.8385 0.5614 8.8630 0.5409 5.0000 9.0000 9.0000 9.0000 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 0.7234 -0.3719 -0.4099 -0.3815 -0.8060 0.5205 0.5099 0.4630 0.4299 0.4341 -0.8645 0.4372 -0.8737 0.4345 0.4656 0.4757 -0.8432 0.4607 -0.8385 0.4386 -0.8630 0.4591 3.6353 1.0384 0.9992 1.0327 1.8263 0.7493 0.7647 0.7921 0.7966 0.7972 1.6930 0.7905 1.6832 0.7931 0.8071 0.7998 1.6984 0.7973 1.7142 0.7906 1.6909 0.8128 3.6353 1.0384 0.9992 1.0327 1.8263 0.7493 0.7647 0.7921 0.7966 0.7972 1.6930 0.7905 1.6832 0.7931 0.8071 0.7998 1.6984 0.7973 1.7142 0.7906 1.6909 0.8128 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9856 0.8808 0.9304 0.7322 0.5027 0.5386 0.2400 0.2186 0.7243 0.7966 0.7872 0.7893 0.6466 0.7902 0.6056 0.1594 0.1925 0.7195 0.1440 0.7883 0.6676 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008216032 -781.621555762990 -5.48474 5.10601 -0.37873 -5.87285 6.23045 0.35760 -4.87881 4.35122 -0.52759 0.74139 1.88447 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5409,.4784,.3291;.9672,-.1979,1.4473;-.8275,.7923,.4455;1.2702,1.6362,.1023;.741,-.4166,-.8734;.2786,-1.3443,-.8325;.5973,.0289,-1.7769;.3441,2.9663,-1.1169;-1.429,-.3826,3.4157;.4671,-2.709,2.1671;.3309,.8046,-3.0753;1.123,.9286,-3.6023;-.3647,-2.648,-.6938;-1.2693,-2.6764,-1.0132;.0611,1.7024,-2.7687;-.4003,-2.8639,.2823;-1.8806,-.7841,2.6706;-1.6941,-.192,1.9313;-.2558,3.1262,-1.8569;-1.1321,3.0574,-1.4699;-.4166,-2.9747,1.8996;-.9984,-2.2567,2.2305; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 677.0496818333 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 2.053e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5409,.4784,.3291;.9672,-.1979,1.4473;-.8275,.7923,.4455;1.2702,1.6362,.1023;.741,-.4166,-.8734;.2786,-1.3443,-.8325;.5973,.0289,-1.7769;.3441,2.9663,-1.1169;-1.429,-.3826,3.4157;.4671,-2.709,2.1671;.3309,.8046,-3.0753;1.123,.9286,-3.6023;-.3647,-2.648,-.6938;-1.2693,-2.6764,-1.0132;.0611,1.7024,-2.7687;-.4003,-2.8639,.2823;-1.8806,-.7841,2.6706;-1.6941,-.192,1.9313;-.2558,3.1262,-1.8569;-1.1321,3.0574,-1.4699;-.4166,-2.9747,1.8996;-.9984,-2.2567,2.2305; -781.68988929 677.04968183 -1458.73957112 -2432.78945572 974.04988460 -1558.70389274 777.01400345 2.00601776 45.999993741393 45.999993741393 91.999987482787 -49.230345720445 -4.185235873253 -53.415581593698 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 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-11.8792 -11.6293 -11.4365 -10.9351 -10.7152 -10.6172 -10.4156 -10.1691 2.6156 3.0097 3.6540 3.9562 4.5719 5.6227 5.9611 6.6417 7.4140 7.7136 8.1154 8.4137 8.5326 9.0143 9.9947 10.3081 11.1154 12.8525 14.3171 15.0220 21.5138 22.1629 22.2846 22.7708 23.2582 23.6983 24.1414 24.8852 25.0185 25.1011 25.9280 26.3178 26.4894 27.0364 27.0960 27.8748 28.2038 28.4184 29.6585 29.8574 29.9502 30.7240 31.1985 31.2770 31.5893 31.7032 32.0809 32.1362 32.3644 32.9705 33.3249 33.6106 33.8716 34.1648 34.2559 34.8587 35.3878 35.6557 36.4459 36.8078 37.1667 37.5380 37.9237 39.9607 40.5793 41.0998 42.1487 45.0608 45.7558 46.1478 46.8816 47.2127 47.4456 47.5936 47.7279 47.7557 47.8794 48.0419 48.1293 48.1466 48.4276 48.5101 48.5629 48.6738 48.7743 48.8396 49.0678 49.3499 50.1158 51.7756 51.8783 52.5885 52.6797 53.5177 53.9334 56.5600 56.9869 59.7823 65.5071 66.1651 66.6955 67.8517 68.0641 68.2954 68.7919 69.1651 69.7638 72.4664 73.0239 73.9096 74.4058 75.3014 76.3221 79.9870 82.5298 88.2862 88.9144 89.3233 270.0893 687.5694 688.3589 691.5560 693.4730 695.2800 698.0060 890.2219 892.1155 899.6823 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.723215 -0.372198 -0.410035 -0.381204 -0.805852 0.520560 0.509862 0.462903 0.429943 0.434059 -0.864622 0.437099 -0.873675 0.434442 0.465623 0.475658 -0.843051 0.460578 -0.838196 0.438836 -0.862993 0.459046 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2768 9.3722 9.4100 9.3812 8.8059 0.4794 0.4901 0.5371 0.5701 0.5659 8.8646 0.5629 8.8737 0.5656 0.5344 0.5243 8.8431 0.5394 8.8382 0.5612 8.8630 0.5410 5.0000 9.0000 9.0000 9.0000 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 0.7232 -0.3722 -0.4100 -0.3812 -0.8059 0.5206 0.5099 0.4629 0.4299 0.4341 -0.8646 0.4371 -0.8737 0.4344 0.4656 0.4757 -0.8431 0.4606 -0.8382 0.4388 -0.8630 0.4590 3.6356 1.0380 0.9990 1.0331 1.8266 0.7493 0.7648 0.7920 0.7966 0.7972 1.6928 0.7906 1.6833 0.7931 0.8070 0.7998 1.6987 0.7973 1.7146 0.7904 1.6909 0.8129 3.6356 1.0380 0.9990 1.0331 1.8266 0.7493 0.7648 0.7920 0.7966 0.7972 1.6928 0.7906 1.6833 0.7931 0.8070 0.7998 1.6987 0.7973 1.7146 0.7904 1.6909 0.8129 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9852 0.8807 0.9314 0.7320 0.5029 0.5388 0.2398 0.2185 0.7248 0.7966 0.7873 0.7895 0.6464 0.7903 0.6057 0.1596 0.1925 0.7197 0.1440 0.7881 0.6676 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008218246 -781.621556180793 -5.50038 5.12515 -0.37524 -5.86980 6.22956 0.35976 -4.87792 4.34823 -0.52969 0.74216 1.88641 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5447,.4781,.3291;.9673,-.2,1.4479;-.824,.7933,.442;1.2754,1.6351,.1049;.7465,-.4171,-.8735;.284,-1.3444,-.8313;.5991,.028,-1.7768;.3451,2.97,-1.1152;-1.428,-.3785,3.408;.4641,-2.7108,2.1711;.3261,.8039,-3.0744;1.1148,.9287,-3.6076;-.3623,-2.6476,-.692;-1.267,-2.6725,-1.0115;.0567,1.7018,-2.7664;-.3997,-2.8637,.284;-1.8821,-.7816,2.6645;-1.6961,-.1914,1.9234;-.2585,3.1242,-1.8531;-1.133,3.0518,-1.4622;-.4192,-2.9758,1.9013;-1.0011,-2.2565,2.2292; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 677.1040491512 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 2.054e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5447,.4781,.3291;.9673,-.2,1.4479;-.824,.7933,.442;1.2754,1.6351,.1049;.7465,-.4171,-.8735;.284,-1.3444,-.8313;.5991,.028,-1.7768;.3451,2.97,-1.1152;-1.428,-.3785,3.408;.4641,-2.7108,2.1711;.3261,.8039,-3.0744;1.1148,.9287,-3.6076;-.3623,-2.6476,-.692;-1.267,-2.6725,-1.0115;.0567,1.7018,-2.7664;-.3997,-2.8637,.284;-1.8821,-.7816,2.6645;-1.6961,-.1914,1.9234;-.2585,3.1242,-1.8531;-1.133,3.0518,-1.4622;-.4192,-2.9758,1.9013;-1.0011,-2.2565,2.2292; -781.68988303 677.10404915 -1458.79393218 -2432.89867394 974.10474176 -1558.69705409 777.00717106 2.00602660 45.999993347693 45.999993347693 91.999986695385 -49.229480207111 -4.185142915932 -53.414623123042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.4389 -10.9335 -10.7158 -10.6157 -10.4139 -10.1678 2.6115 3.0071 3.6528 3.9517 4.5708 5.6127 5.9575 6.6362 7.4096 7.7122 8.1147 8.4099 8.5276 9.0105 9.9903 10.3075 11.1067 12.8481 14.3156 15.0155 21.5208 22.1618 22.2857 22.7623 23.2572 23.6962 24.1357 24.8824 25.0165 25.1042 25.9245 26.3167 26.4885 27.0320 27.0949 27.8789 28.2087 28.4120 29.6612 29.8529 29.9514 30.7185 31.1927 31.2797 31.5786 31.6986 32.0774 32.1423 32.3648 32.9714 33.3250 33.6229 33.8711 34.1526 34.2560 34.8628 35.3960 35.6591 36.4491 36.8025 37.1643 37.5330 37.9189 39.9559 40.5655 41.0976 42.1376 45.0615 45.7531 46.1353 46.8778 47.2134 47.4442 47.5993 47.7311 47.7576 47.8783 48.0336 48.1306 48.1494 48.4226 48.5102 48.5613 48.6737 48.7678 48.8285 49.0634 49.3449 50.1136 51.7748 51.8797 52.5775 52.6746 53.5232 53.9319 56.5572 57.0131 59.7693 65.4684 66.1481 66.6955 67.8604 68.0532 68.2889 68.7857 69.1570 69.7570 72.4427 73.0102 73.8984 74.4049 75.2939 76.2991 79.9644 82.5263 88.2836 88.9090 89.3223 270.0795 687.5585 688.3480 691.5490 693.4663 695.2794 698.0014 890.2191 892.1213 899.6872 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.723244 -0.372395 -0.410353 -0.380872 -0.805718 0.520524 0.509791 0.462835 0.429898 0.434002 -0.864593 0.436950 -0.873604 0.434326 0.465678 0.475557 -0.842880 0.460469 -0.837937 0.439009 -0.862873 0.458944 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2768 9.3724 9.4104 9.3809 8.8057 0.4795 0.4902 0.5372 0.5701 0.5660 8.8646 0.5631 8.8736 0.5657 0.5343 0.5244 8.8429 0.5395 8.8379 0.5610 8.8629 0.5411 5.0000 9.0000 9.0000 9.0000 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 0.7232 -0.3724 -0.4104 -0.3809 -0.8057 0.5205 0.5098 0.4628 0.4299 0.4340 -0.8646 0.4369 -0.8736 0.4343 0.4657 0.4756 -0.8429 0.4605 -0.8379 0.4390 -0.8629 0.4589 3.6356 1.0378 0.9986 1.0334 1.8270 0.7494 0.7649 0.7919 0.7967 0.7972 1.6927 0.7908 1.6833 0.7932 0.8068 0.8000 1.6989 0.7974 1.7150 0.7904 1.6910 0.8130 3.6356 1.0378 0.9986 1.0334 1.8270 0.7494 0.7649 0.7919 0.7967 0.7972 1.6927 0.7908 1.6833 0.7932 0.8068 0.8000 1.6989 0.7974 1.7150 0.7904 1.6910 0.8130 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9849 0.8800 0.9326 0.7317 0.5033 0.5391 0.2395 0.2184 0.7254 0.7966 0.7873 0.7896 0.6463 0.7904 0.6058 0.1595 0.1925 0.7198 0.1440 0.7878 0.6677 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 14 18 15 20 16 17 16 21 18 19 20 21 -0.008220592 -781.621558211306 -5.52626 5.15081 -0.37545 -5.86143 6.22932 0.36790 -4.88017 4.34606 -0.53410 0.74938 1.90479 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 21 B F F F O H 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 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.5447,.4781,.3291;.9673,-.2,1.4479;-.824,.7933,.442;1.2754,1.6351,.1049;.7465,-.4171,-.8735;.284,-1.3444,-.8313;.5991,.028,-1.7768;.3451,2.97,-1.1152;-1.428,-.3785,3.408;.4641,-2.7108,2.1711;.3261,.8039,-3.0744;1.1148,.9287,-3.6076;-.3623,-2.6476,-.692;-1.267,-2.6725,-1.0115;.0567,1.7018,-2.7664;-.3997,-2.8637,.284;-1.8821,-.7816,2.6645;-1.6961,-.1914,1.9234;-.2585,3.1242,-1.8531;-1.133,3.0518,-1.4622;-.4192,-2.9758,1.9013;-1.0011,-2.2565,2.2292; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 677.1040491512 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 2.054e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 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 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