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:-.2726,.7708,.0715;-1.3368,.4863,.9171;-.2634,2.1102,-.287;.94,.4158,.6557;-.4821,-.0448,-1.1875;-.5114,-1.0687,-1.0345;.1501,.1981,-1.9462;1.583,2.7033,-.9044;-1.8904,-3.407,1.9228;-.9727,-.2851,2.5988;1.1872,.6795,-2.982;1.7393,1.3283,-2.4829;-.518,-2.5159,-.7691;-.7529,-2.7405,.1749;.7828,1.1714,-3.7011;.3435,-2.9121,-.919;-.9943,-3.1254,1.7275;-.815,-2.3662,2.3304;2.4046,2.4436,-1.3443;2.872,1.9311,-.6785;-.59,-.9237,3.2199;.3485,-.7028,3.229; 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 672.2926076585 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 2.140e-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 0.013 sec Total time needed 0.023 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:-.2726,.7708,.0715;-1.3368,.4863,.9171;-.2634,2.1102,-.287;.94,.4158,.6557;-.4821,-.0448,-1.1875;-.5114,-1.0687,-1.0345;.1501,.1981,-1.9462;1.583,2.7033,-.9044;-1.8904,-3.407,1.9228;-.9727,-.2851,2.5988;1.1872,.6795,-2.982;1.7393,1.3283,-2.4829;-.518,-2.5159,-.7691;-.7529,-2.7405,.1749;.7828,1.1714,-3.7011;.3435,-2.9121,-.919;-.9943,-3.1254,1.7275;-.815,-2.3662,2.3304;2.4046,2.4436,-1.3443;2.872,1.9311,-.6785;-.59,-.9237,3.2199;.3485,-.7028,3.229; -781.69057518 672.29260766 -1453.98318284 -2423.42823041 969.44504757 -1558.68912701 776.99855184 2.00603865 46.000018162554 46.000018162554 92.000036325107 -49.229530705513 -4.185649280818 -53.415179986331 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 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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 -681.7786 -681.7298 -681.6345 -531.3843 -530.9991 -530.9542 -530.7850 -530.6313 -530.4428 -192.3522 -35.7684 -34.5171 -34.3902 -31.7388 -31.1319 -30.8796 -30.6975 -30.5572 -30.1597 -17.8300 -17.7875 -16.8941 -16.6947 -16.6474 -16.4537 -16.3187 -16.0320 -15.3161 -15.1269 -13.8898 -13.4466 -13.2425 -13.1466 -12.6595 -12.6258 -12.3718 -12.2587 -12.0071 -11.7501 -11.5830 -11.3637 -10.8710 -10.6279 -10.5502 -10.4033 -10.2450 2.7085 3.0933 3.7168 4.0355 4.3959 5.5696 6.1330 6.6725 7.6858 7.7542 7.8573 8.5604 8.7795 9.2172 9.9449 10.3992 11.1678 13.1177 14.1093 14.9819 21.6518 22.1045 22.3248 22.8790 23.4156 23.7648 24.1626 24.7144 25.0019 25.0973 25.6824 26.2517 26.3906 27.0905 27.1463 27.8751 28.4465 28.6666 29.6712 29.9630 30.2004 30.6247 31.0952 31.6405 31.9452 31.9991 32.1968 32.3742 32.6650 32.9941 33.2846 33.5624 33.7699 34.1452 34.3703 34.7130 35.0425 35.8564 36.3390 36.5430 37.2077 37.4146 37.7399 39.7884 40.6815 40.9683 42.2444 45.1817 45.5913 46.1181 46.7367 47.2242 47.5181 47.6397 47.7845 47.8321 47.9101 48.0958 48.1717 48.2754 48.4980 48.5314 48.6879 48.7399 48.8809 48.9988 49.2244 49.5213 49.9104 51.5113 51.9897 52.7750 52.7987 53.6529 53.8334 56.3376 57.0831 59.7734 65.4596 66.4451 67.1873 67.5568 68.0163 68.6293 68.9655 69.3546 69.8139 72.4157 73.3222 73.9384 74.7861 75.5904 76.4817 79.7441 82.4332 88.2171 89.1124 89.1930 270.1444 687.4469 688.3918 691.9362 693.5412 695.6865 697.9713 890.5438 891.7966 899.6859 -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 0.720286 -0.380398 -0.380831 -0.398063 -0.803305 0.525175 0.509364 0.462523 0.428702 0.468759 -0.864820 0.465148 -0.876669 0.479066 0.436581 0.433170 -0.875407 0.461978 -0.836917 0.439514 -0.848099 0.434241 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 4.2797 9.3804 9.3808 9.3981 8.8033 0.4748 0.4906 0.5375 0.5713 0.5312 8.8648 0.5349 8.8767 0.5209 0.5634 0.5668 8.8754 0.5380 8.8369 0.5605 8.8481 0.5658 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 0.7203 -0.3804 -0.3808 -0.3981 -0.8033 0.5252 0.5094 0.4625 0.4287 0.4688 -0.8648 0.4651 -0.8767 0.4791 0.4366 0.4332 -0.8754 0.4620 -0.8369 0.4395 -0.8481 0.4342 3.6401 1.0370 1.0341 1.0053 1.8341 0.7440 0.7639 0.7914 0.7970 0.7907 1.6916 0.8078 1.6786 0.7973 0.7911 0.7934 1.6652 0.8125 1.7184 0.7916 1.7037 0.7952 3.6401 1.0370 1.0341 1.0053 1.8341 0.7440 0.7639 0.7914 0.7970 0.7907 1.6916 0.8078 1.6786 0.7973 0.7911 0.7934 1.6652 0.8125 1.7184 0.7916 1.7037 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9180 0.9354 0.9520 0.7285 0.5088 0.5438 0.2291 0.2140 0.7272 0.7970 0.7074 0.6465 0.7900 0.1601 0.6087 0.7919 0.1863 0.6481 0.1641 0.7856 0.7908 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.008025427 -781.621761959268 3.37501 -2.70870 0.66631 -9.35419 8.78577 -0.56841 -2.69572 2.24295 -0.45278 0.98594 2.50605 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:-.272,.7725,.0717;-1.3361,.4904,.9177;-.2593,2.1113,-.2882;.9397,.4158,.6566;-.4834,-.0431,-1.1866;-.5115,-1.0668,-1.032;.1495,.1984,-1.945;1.5861,2.7092,-.9093;-1.8892,-3.413,1.9213;-.9723,-.2894,2.6004;1.1856,.6795,-2.9822;1.7439,1.3243,-2.4856;-.5156,-2.5136,-.7668;-.751,-2.7406,.1765;.783,1.1732,-3.7003;.3434,-2.9137,-.9204;-.9944,-3.1273,1.7281;-.82,-2.3674,2.3313;2.4042,2.4441,-1.3491;2.8688,1.9326,-.6813;-.5916,-.925,3.2228;.3437,-.7054,3.2314; 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 672.2510182896 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 2.137e-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 0.010 sec Total time needed 0.021 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:-.272,.7725,.0717;-1.3361,.4904,.9177;-.2593,2.1113,-.2882;.9397,.4158,.6566;-.4834,-.0431,-1.1866;-.5115,-1.0668,-1.032;.1495,.1984,-1.945;1.5861,2.7092,-.9093;-1.8892,-3.413,1.9213;-.9723,-.2894,2.6004;1.1856,.6795,-2.9822;1.7439,1.3243,-2.4856;-.5156,-2.5136,-.7668;-.751,-2.7406,.1765;.783,1.1732,-3.7003;.3434,-2.9137,-.9204;-.9944,-3.1273,1.7281;-.82,-2.3674,2.3313;2.4042,2.4441,-1.3491;2.8688,1.9326,-.6813;-.5916,-.925,3.2228;.3437,-.7054,3.2314; -781.69054864 672.25101829 -1453.94156693 -2423.34502608 969.40345915 -1558.70720269 777.01665405 2.00601518 46.000014242162 46.000014242162 92.000028484324 -49.232014179359 -4.185811004609 -53.417825183968 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 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-11.5762 -11.3595 -10.8720 -10.6243 -10.5479 -10.4093 -10.2554 2.7158 3.0999 3.7282 4.0456 4.4008 5.5832 6.1456 6.6841 7.6910 7.7609 7.8608 8.5664 8.7895 9.2187 9.9528 10.4019 11.1774 13.1243 14.1199 14.9920 21.6605 22.1081 22.3221 22.8891 23.4196 23.7660 24.1670 24.7164 25.0133 25.1034 25.7062 26.2554 26.4112 27.1128 27.1519 27.8726 28.4420 28.6708 29.6722 29.9630 30.2020 30.6279 31.0961 31.6466 31.9490 32.0050 32.2078 32.3838 32.6656 33.0027 33.2909 33.5578 33.7825 34.1442 34.3799 34.7161 35.0374 35.8612 36.3552 36.5434 37.2107 37.4168 37.7523 39.8024 40.6938 40.9740 42.2402 45.1895 45.6176 46.1187 46.7389 47.2227 47.5177 47.6424 47.7798 47.8301 47.9162 48.0960 48.1708 48.2657 48.4961 48.5255 48.6876 48.7284 48.8896 49.0007 49.2153 49.5282 49.9308 51.5142 51.9895 52.7716 52.8024 53.6546 53.8437 56.3440 57.0873 59.7983 65.4728 66.5126 67.2119 67.5786 68.0042 68.6513 68.9923 69.3700 69.8299 72.4710 73.4219 73.9519 74.7658 75.5963 76.4826 79.7609 82.4544 88.2201 89.1378 89.2079 270.1643 687.4603 688.4059 691.9317 693.5208 695.6815 697.9799 890.5604 891.8051 899.6960 -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 0.719711 -0.380227 -0.380882 -0.398148 -0.802972 0.525385 0.509572 0.462465 0.428794 0.468622 -0.865061 0.465362 -0.877067 0.479118 0.436653 0.433293 -0.875319 0.461921 -0.836954 0.439490 -0.848297 0.434540 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 4.2803 9.3802 9.3809 9.3981 8.8030 0.4746 0.4904 0.5375 0.5712 0.5314 8.8651 0.5346 8.8771 0.5209 0.5633 0.5667 8.8753 0.5381 8.8370 0.5605 8.8483 0.5655 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 0.7197 -0.3802 -0.3809 -0.3981 -0.8030 0.5254 0.5096 0.4625 0.4288 0.4686 -0.8651 0.4654 -0.8771 0.4791 0.4367 0.4333 -0.8753 0.4619 -0.8370 0.4395 -0.8483 0.4345 3.6408 1.0372 1.0339 1.0051 1.8348 0.7437 0.7637 0.7914 0.7970 0.7909 1.6913 0.8075 1.6779 0.7972 0.7910 0.7933 1.6653 0.8125 1.7183 0.7916 1.7034 0.7949 3.6408 1.0372 1.0339 1.0051 1.8348 0.7437 0.7637 0.7914 0.7970 0.7909 1.6913 0.8075 1.6779 0.7972 0.7910 0.7933 1.6653 0.8125 1.7183 0.7916 1.7034 0.7949 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9186 0.9357 0.9519 0.7288 0.5090 0.5440 0.2286 0.2136 0.7277 0.7969 0.7079 0.6467 0.7899 0.1597 0.6086 0.7918 0.1863 0.6483 0.1639 0.7856 0.7907 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.008022192 -781.621809716131 3.36610 -2.69981 0.66629 -9.37389 8.79578 -0.57810 -2.69968 2.24285 -0.45683 0.99340 2.52502 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:-.2708,.7759,.0722;-1.3351,.4965,.9182;-.2535,2.1143,-.2887;.9398,.4164,.6581;-.4845,-.0394,-1.1853;-.5081,-1.0631,-1.0298;.1478,.2025,-1.9439;1.592,2.7167,-.9252;-1.8878,-3.4236,1.9201;-.9754,-.2919,2.6059;1.1853,.6789,-2.9827;1.7423,1.3265,-2.4895;-.5126,-2.5091,-.7628;-.7475,-2.7381,.1802;.7818,1.1693,-3.7019;.3425,-2.9153,-.9223;-.9946,-3.133,1.7284;-.823,-2.3745,2.3336;2.4115,2.4456,-1.3566;2.865,1.9331,-.6823;-.5985,-.9295,3.2262;.3351,-.712,3.2391; 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 671.9403965792 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 2.135e-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 0.021 sec Total time needed 0.032 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:-.2708,.7759,.0722;-1.3351,.4965,.9182;-.2535,2.1143,-.2887;.9398,.4164,.6581;-.4845,-.0394,-1.1853;-.5081,-1.0631,-1.0298;.1478,.2025,-1.9439;1.592,2.7167,-.9252;-1.8878,-3.4236,1.9201;-.9754,-.2919,2.6059;1.1853,.6789,-2.9827;1.7423,1.3265,-2.4895;-.5126,-2.5091,-.7628;-.7475,-2.7381,.1802;.7818,1.1693,-3.7019;.3425,-2.9153,-.9223;-.9946,-3.133,1.7284;-.823,-2.3745,2.3336;2.4115,2.4456,-1.3566;2.865,1.9331,-.6823;-.5985,-.9295,3.2262;.3351,-.712,3.2391; -781.69041296 671.94039658 -1453.63080954 -2422.72558560 969.09477605 -1558.71926477 777.02885180 2.00599921 46.000008427950 46.000008427950 92.000016855901 -49.233648820638 -4.185831916975 -53.419480737613 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7580 -681.7117 -681.6120 -531.3781 -530.9930 -530.9498 -530.7800 -530.6186 -530.4533 -192.3296 -35.7517 -34.5016 -34.3674 -31.7386 -31.1468 -30.8984 -30.7248 -30.5785 -30.1818 -17.8237 -17.7771 -16.9003 -16.7030 -16.6528 -16.4879 -16.3481 -16.0204 -15.3070 -15.1137 -13.8903 -13.4453 -13.2390 -13.1324 -12.6520 -12.6250 -12.3719 -12.2449 -11.9981 -11.7480 -11.5668 -11.3557 -10.8715 -10.6269 -10.5492 -10.4172 -10.2620 2.7175 3.1008 3.7335 4.0492 4.4022 5.5849 6.1466 6.6885 7.6907 7.7650 7.8677 8.5684 8.7943 9.2137 9.9633 10.4053 11.1868 13.1300 14.1277 15.0005 21.6764 22.1152 22.3265 22.9013 23.4187 23.7683 24.1775 24.7171 25.0199 25.1093 25.7206 26.2721 26.4299 27.1226 27.1563 27.8708 28.4311 28.6654 29.6663 29.9557 30.2053 30.6399 31.0663 31.6451 31.9459 32.0171 32.2196 32.3880 32.6649 33.0120 33.2967 33.5527 33.7895 34.1371 34.3856 34.7033 35.0380 35.8650 36.3560 36.5522 37.1984 37.4158 37.7534 39.8215 40.6978 40.9758 42.2415 45.1990 45.6418 46.1148 46.7360 47.2259 47.5183 47.6396 47.7781 47.8235 47.9220 48.0891 48.1847 48.2566 48.4925 48.5285 48.6792 48.7216 48.8973 49.0033 49.2117 49.5359 49.9323 51.5181 51.9820 52.7704 52.8117 53.6502 53.8577 56.3585 57.0798 59.8214 65.4595 66.5390 67.2237 67.5937 68.0414 68.6617 69.0115 69.3901 69.8428 72.4764 73.4566 73.9712 74.7470 75.5884 76.4888 79.7721 82.4723 88.2209 89.1558 89.2276 270.1843 687.4540 688.4008 691.9299 693.5263 695.6746 697.9926 890.5760 891.8121 899.7053 -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 0.719053 -0.379969 -0.380995 -0.398244 -0.802517 0.525536 0.509387 0.461897 0.428984 0.468485 -0.864892 0.465187 -0.877528 0.479303 0.436533 0.433402 -0.875253 0.462005 -0.836555 0.439794 -0.848297 0.434685 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 4.2809 9.3800 9.3810 9.3982 8.8025 0.4745 0.4906 0.5381 0.5710 0.5315 8.8649 0.5348 8.8775 0.5207 0.5635 0.5666 8.8753 0.5380 8.8366 0.5602 8.8483 0.5653 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 0.7191 -0.3800 -0.3810 -0.3982 -0.8025 0.5255 0.5094 0.4619 0.4290 0.4685 -0.8649 0.4652 -0.8775 0.4793 0.4365 0.4334 -0.8753 0.4620 -0.8366 0.4398 -0.8483 0.4347 3.6417 1.0373 1.0335 1.0049 1.8355 0.7435 0.7639 0.7917 0.7968 0.7909 1.6914 0.8078 1.6771 0.7970 0.7911 0.7933 1.6654 0.8124 1.7188 0.7914 1.7032 0.7946 3.6417 1.0373 1.0335 1.0049 1.8355 0.7435 0.7639 0.7917 0.7968 0.7909 1.6914 0.8078 1.6771 0.7970 0.7911 0.7933 1.6654 0.8124 1.7188 0.7914 1.7032 0.7946 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9197 0.9360 0.9519 0.7291 0.5092 0.5443 0.2282 0.2135 0.7288 0.7968 0.7088 0.6469 0.7900 0.1597 0.6084 0.7917 0.1863 0.6489 0.1632 0.7854 0.7907 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.008013348 -781.621830503595 3.34235 -2.68880 0.65355 -9.40502 8.81547 -0.58955 -2.70617 2.24795 -0.45822 0.99230 2.52222 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:-.2694,.7791,.0728;-1.3342,.5027,.919;-.2487,2.1169,-.29;.9405,.4173,.6589;-.485,-.0372,-1.1838;-.5077,-1.0606,-1.0268;.1472,.2034,-1.9427;1.5957,2.724,-.9327;-1.8862,-3.4316,1.9186;-.9794,-.2938,2.6093;1.1834,.6781,-2.9843;1.7445,1.3233,-2.4924;-.5105,-2.5066,-.7605;-.7456,-2.7388,.1816;.7804,1.1699,-3.703;.3431,-2.9146,-.923;-.9939,-3.137,1.7287;-.8259,-2.3787,2.3348;2.4141,2.4465,-1.3625;2.8631,1.9333,-.6855;-.6041,-.9331,3.2289;.33,-.7161,3.2455; 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 671.6665079685 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 2.134e-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 0.020 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:-.2694,.7791,.0728;-1.3342,.5027,.919;-.2487,2.1169,-.29;.9405,.4173,.6589;-.485,-.0372,-1.1838;-.5077,-1.0606,-1.0268;.1472,.2034,-1.9427;1.5957,2.724,-.9327;-1.8862,-3.4316,1.9186;-.9794,-.2938,2.6093;1.1834,.6781,-2.9843;1.7445,1.3233,-2.4924;-.5105,-2.5066,-.7605;-.7456,-2.7388,.1816;.7804,1.1699,-3.703;.3431,-2.9146,-.923;-.9939,-3.137,1.7287;-.8259,-2.3787,2.3348;2.4141,2.4465,-1.3625;2.8631,1.9333,-.6855;-.6041,-.9331,3.2289;.33,-.7161,3.2455; -781.69033606 671.66650797 -1453.35684402 -2422.18982388 968.83297986 -1558.71625726 777.02592121 2.00600291 46.000005028327 46.000005028327 92.000010056653 -49.233341117041 -4.185736933623 -53.419078050663 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 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-11.5597 -11.3502 -10.8692 -10.6227 -10.5470 -10.4190 -10.2646 2.7172 3.0988 3.7314 4.0498 4.3977 5.5832 6.1388 6.6887 7.6888 7.7651 7.8636 8.5651 8.7948 9.2118 9.9669 10.4078 11.1895 13.1355 14.1306 15.0031 21.6867 22.1172 22.3282 22.9054 23.4198 23.7684 24.1794 24.7183 25.0197 25.1130 25.7150 26.2760 26.4340 27.1265 27.1625 27.8638 28.4239 28.6669 29.6675 29.9543 30.2064 30.6419 31.0520 31.6463 31.9466 32.0188 32.2262 32.3927 32.6599 33.0133 33.3011 33.5431 33.7989 34.1327 34.3920 34.6938 35.0307 35.8647 36.3663 36.5506 37.1809 37.4152 37.7538 39.8314 40.7030 40.9731 42.2370 45.2091 45.6453 46.1113 46.7347 47.2310 47.5232 47.6445 47.7829 47.8261 47.9267 48.0915 48.1920 48.2563 48.4928 48.5253 48.6755 48.7147 48.9031 49.0016 49.2101 49.5410 49.9319 51.5214 51.9806 52.7710 52.8154 53.6421 53.8664 56.3583 57.0784 59.8249 65.4346 66.5164 67.2215 67.5948 68.0173 68.6663 69.0166 69.4053 69.8481 72.4685 73.4181 73.9588 74.7346 75.5852 76.4914 79.7781 82.4746 88.2229 89.1602 89.2366 270.1925 687.4438 688.3866 691.9129 693.5080 695.6654 697.9990 890.5832 891.8151 899.7112 -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 0.718883 -0.379849 -0.381115 -0.398297 -0.802401 0.525665 0.509412 0.461659 0.428992 0.468347 -0.864948 0.465179 -0.877832 0.479327 0.436554 0.433485 -0.875195 0.462058 -0.836351 0.439820 -0.848112 0.434720 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 4.2811 9.3798 9.3811 9.3983 8.8024 0.4743 0.4906 0.5383 0.5710 0.5317 8.8649 0.5348 8.8778 0.5207 0.5634 0.5665 8.8752 0.5379 8.8364 0.5602 8.8481 0.5653 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 0.7189 -0.3798 -0.3811 -0.3983 -0.8024 0.5257 0.5094 0.4617 0.4290 0.4683 -0.8649 0.4652 -0.8778 0.4793 0.4366 0.4335 -0.8752 0.4621 -0.8364 0.4398 -0.8481 0.4347 3.6419 1.0373 1.0333 1.0048 1.8357 0.7433 0.7639 0.7917 0.7968 0.7909 1.6913 0.8078 1.6765 0.7970 0.7911 0.7932 1.6655 0.8123 1.7190 0.7914 1.7032 0.7945 3.6419 1.0373 1.0333 1.0048 1.8357 0.7433 0.7639 0.7917 0.7968 0.7909 1.6913 0.8078 1.6765 0.7970 0.7911 0.7932 1.6655 0.8123 1.7190 0.7914 1.7032 0.7945 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9204 0.9362 0.9519 0.7290 0.5093 0.5446 0.2278 0.2132 0.7294 0.7967 0.7093 0.6471 0.7900 0.1595 0.6084 0.7916 0.1863 0.6491 0.1629 0.7853 0.7907 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.008005998 -781.621845744090 3.32602 -2.67598 0.65004 -9.43296 8.83732 -0.59564 -2.70735 2.25255 -0.45480 0.99206 2.52162 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:-.2663,.7851,.0743;-1.332,.5138,.9208;-.241,2.122,-.2915;.9429,.4202,.6602;-.4852,-.0331,-1.181;-.5064,-1.0563,-1.0223;.1456,.2058,-1.9413;1.6026,2.7335,-.9451;-1.8821,-3.4467,1.9159;-.9876,-.2977,2.6141;1.1809,.6766,-2.9872;1.745,1.3216,-2.4985;-.5077,-2.5026,-.7569;-.7423,-2.7387,.1844;.7767,1.1679,-3.706;.3448,-2.9108,-.9228;-.9913,-3.1447,1.7294;-.8312,-2.3857,2.3366;2.42,2.4471,-1.3719;2.8618,1.9319,-.6913;-.6156,-.9401,3.2334;.3197,-.7231,3.2577; 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 671.1319271961 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 2.133e-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 0.008 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:-.2663,.7851,.0743;-1.332,.5138,.9208;-.241,2.122,-.2915;.9429,.4202,.6602;-.4852,-.0331,-1.181;-.5064,-1.0563,-1.0223;.1456,.2058,-1.9413;1.6026,2.7335,-.9451;-1.8821,-3.4467,1.9159;-.9876,-.2977,2.6141;1.1809,.6766,-2.9872;1.745,1.3216,-2.4985;-.5077,-2.5026,-.7569;-.7423,-2.7387,.1844;.7767,1.1679,-3.706;.3448,-2.9108,-.9228;-.9913,-3.1447,1.7294;-.8312,-2.3857,2.3366;2.42,2.4471,-1.3719;2.8618,1.9319,-.6913;-.6156,-.9401,3.2334;.3197,-.7231,3.2577; -781.69019406 671.13192720 -1452.82212125 -2421.13566460 968.31354334 -1558.70951868 777.01932462 2.00601127 45.999999489074 45.999999489074 91.999998978147 -49.232447371327 -4.185533498141 -53.417980869468 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 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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 -681.7422 -681.6967 -681.5943 -531.3702 -530.9872 -530.9493 -530.7748 -530.6364 -530.4592 -192.3162 -35.7340 -34.4864 -34.3495 -31.7295 -31.1368 -30.8947 -30.7164 -30.5725 -30.1837 -17.8108 -17.7641 -16.8868 -16.7072 -16.6394 -16.4844 -16.3535 -16.0053 -15.2955 -15.0993 -13.8815 -13.4365 -13.2300 -13.1152 -12.6425 -12.6181 -12.3673 -12.2324 -11.9869 -11.7429 -11.5521 -11.3439 -10.8656 -10.6189 -10.5450 -10.4227 -10.2700 2.7142 3.0930 3.7248 4.0480 4.3889 5.5766 6.1202 6.6852 7.6833 7.7604 7.8591 8.5570 8.7902 9.2051 9.9707 10.4083 11.1844 13.1435 14.1307 15.0031 21.7036 22.1226 22.3332 22.9084 23.4210 23.7673 24.1800 24.7194 25.0176 25.1179 25.7007 26.2848 26.4380 27.1260 27.1716 27.8528 28.4169 28.6660 29.6657 29.9519 30.2070 30.6462 31.0267 31.6448 31.9424 32.0151 32.2322 32.3961 32.6484 33.0169 33.3042 33.5310 33.8085 34.1228 34.3965 34.6744 35.0204 35.8593 36.3744 36.5468 37.1457 37.4116 37.7492 39.8429 40.7060 40.9667 42.2321 45.2203 45.6382 46.1098 46.7310 47.2381 47.5277 47.6475 47.7882 47.8284 47.9305 48.0913 48.2036 48.2542 48.4900 48.5221 48.6666 48.7070 48.9096 48.9951 49.2079 49.5435 49.9292 51.5239 51.9757 52.7709 52.8186 53.6231 53.8746 56.3502 57.0700 59.8118 65.3945 66.4654 67.2113 67.5830 68.0032 68.6743 69.0161 69.4263 69.8482 72.4420 73.3351 73.9394 74.7224 75.5744 76.4880 79.7762 82.4614 88.2241 89.1625 89.2400 270.1946 687.4252 688.3598 691.8892 693.4901 695.6576 698.0013 890.5871 891.8132 899.7134 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 0.719079 -0.379731 -0.381302 -0.398228 -0.802487 0.525704 0.509281 0.461271 0.428967 0.468161 -0.864861 0.465071 -0.878026 0.479220 0.436462 0.433549 -0.875089 0.462099 -0.836061 0.439957 -0.847836 0.434800 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 4.2809 9.3797 9.3813 9.3982 8.8025 0.4743 0.4907 0.5387 0.5710 0.5318 8.8649 0.5349 8.8780 0.5208 0.5635 0.5665 8.8751 0.5379 8.8361 0.5600 8.8478 0.5652 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 0.7191 -0.3797 -0.3813 -0.3982 -0.8025 0.5257 0.5093 0.4613 0.4290 0.4682 -0.8649 0.4651 -0.8780 0.4792 0.4365 0.4335 -0.8751 0.4621 -0.8361 0.4400 -0.8478 0.4348 3.6416 1.0373 1.0329 1.0049 1.8357 0.7432 0.7641 0.7919 0.7969 0.7909 1.6913 0.8078 1.6762 0.7972 0.7911 0.7932 1.6656 0.8122 1.7192 0.7913 1.7031 0.7944 3.6416 1.0373 1.0329 1.0049 1.8357 0.7432 0.7641 0.7919 0.7969 0.7909 1.6913 0.8078 1.6762 0.7972 0.7911 0.7932 1.6656 0.8122 1.7192 0.7913 1.7031 0.7944 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9212 0.9363 0.9523 0.7282 0.5096 0.5451 0.2275 0.2128 0.7303 0.7968 0.7099 0.6475 0.7901 0.1592 0.6084 0.7916 0.1864 0.6492 0.1626 0.7851 0.7908 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007993140 -781.621861858720 3.29113 -2.65057 0.64056 -9.48508 8.88150 -0.60358 -2.71384 2.26342 -0.45043 0.98869 2.51305 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:-.2633,.79,.0761;-1.3298,.5222,.9228;-.2356,2.1262,-.292;.9453,.4231,.6615;-.4846,-.0299,-1.1784;-.5064,-1.0528,-1.019;.1447,.2075,-1.9401;1.6078,2.7359,-.9513;-1.8772,-3.4582,1.9148;-.9945,-.2998,2.6159;1.1782,.6759,-2.9901;1.7441,1.3209,-2.5034;-.5061,-2.4999,-.7549;-.7404,-2.7395,.1854;.7727,1.1668,-3.7085;.3477,-2.905,-.9212;-.988,-3.1503,1.7299;-.8334,-2.391,2.3382;2.4239,2.4469,-1.3786;2.864,1.9298,-.6985;-.6266,-.9451,3.2353;.3088,-.7278,3.2673; 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 670.7762145817 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 2.133e-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 0.020 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:-.2633,.79,.0761;-1.3298,.5222,.9228;-.2356,2.1262,-.292;.9453,.4231,.6615;-.4846,-.0299,-1.1784;-.5064,-1.0528,-1.019;.1447,.2075,-1.9401;1.6078,2.7359,-.9513;-1.8772,-3.4582,1.9148;-.9945,-.2998,2.6159;1.1782,.6759,-2.9901;1.7441,1.3209,-2.5034;-.5061,-2.4999,-.7549;-.7404,-2.7395,.1854;.7727,1.1668,-3.7085;.3477,-2.905,-.9212;-.988,-3.1503,1.7299;-.8334,-2.391,2.3382;2.4239,2.4469,-1.3786;2.864,1.9298,-.6985;-.6266,-.9451,3.2353;.3088,-.7278,3.2673; -781.69011445 670.77621458 -1452.46632903 -2420.42692582 967.96059679 -1558.70612749 777.01601304 2.00601545 45.999995978639 45.999995978639 91.999991957278 -49.232069207791 -4.185430957908 -53.417500165700 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 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-11.5497 -11.3414 -10.8640 -10.6179 -10.5442 -10.4247 -10.2704 2.7126 3.0903 3.7214 4.0476 4.3855 5.5757 6.1129 6.6831 7.6833 7.7550 7.8561 8.5520 8.7884 9.2017 9.9716 10.4084 11.1744 13.1503 14.1301 15.0033 21.7128 22.1270 22.3342 22.9053 23.4238 23.7653 24.1772 24.7218 25.0164 25.1215 25.6926 26.2895 26.4409 27.1263 27.1783 27.8476 28.4172 28.6650 29.6637 29.9530 30.2094 30.6486 31.0193 31.6440 31.9404 32.0084 32.2370 32.4010 32.6406 33.0242 33.3047 33.5221 33.8121 34.1168 34.3974 34.6634 35.0139 35.8516 36.3773 36.5389 37.1203 37.4090 37.7452 39.8496 40.7111 40.9646 42.2325 45.2267 45.6281 46.1108 46.7302 47.2432 47.5278 47.6480 47.7893 47.8310 47.9314 48.0905 48.2093 48.2532 48.4886 48.5218 48.6592 48.7039 48.9105 48.9892 49.2073 49.5416 49.9287 51.5242 51.9745 52.7745 52.8206 53.6101 53.8756 56.3354 57.0596 59.7896 65.3892 66.4460 67.2111 67.5683 67.9974 68.6768 69.0099 69.4347 69.8446 72.4425 73.3026 73.9278 74.7251 75.5673 76.4839 79.7710 82.4402 88.2279 89.1626 89.2371 270.1911 687.4211 688.3525 691.8810 693.4845 695.6498 697.9961 890.5883 891.8089 899.7132 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 0.719384 -0.379675 -0.381330 -0.397944 -0.802779 0.525684 0.509162 0.461172 0.428898 0.468096 -0.864804 0.464931 -0.878016 0.479092 0.436439 0.433521 -0.875101 0.462146 -0.835962 0.439955 -0.847623 0.434754 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 4.2806 9.3797 9.3813 9.3979 8.8028 0.4743 0.4908 0.5388 0.5711 0.5319 8.8648 0.5351 8.8780 0.5209 0.5636 0.5665 8.8751 0.5379 8.8360 0.5600 8.8476 0.5652 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 0.7194 -0.3797 -0.3813 -0.3979 -0.8028 0.5257 0.5092 0.4612 0.4289 0.4681 -0.8648 0.4649 -0.8780 0.4791 0.4364 0.4335 -0.8751 0.4621 -0.8360 0.4400 -0.8476 0.4348 3.6411 1.0373 1.0328 1.0052 1.8353 0.7433 0.7643 0.7919 0.7969 0.7910 1.6913 0.8080 1.6761 0.7974 0.7912 0.7932 1.6655 0.8121 1.7192 0.7913 1.7032 0.7943 3.6411 1.0373 1.0328 1.0052 1.8353 0.7433 0.7643 0.7919 0.7969 0.7910 1.6913 0.8080 1.6761 0.7974 0.7912 0.7932 1.6655 0.8121 1.7192 0.7913 1.7032 0.7943 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9215 0.9363 0.9529 0.7272 0.5099 0.5455 0.2273 0.2126 0.7305 0.7968 0.7101 0.6477 0.7901 0.1591 0.6086 0.7916 0.1864 0.6493 0.1626 0.7851 0.7909 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007984797 -781.621871943709 3.26503 -2.62800 0.63703 -9.52810 8.91896 -0.60915 -2.72064 2.27670 -0.44394 0.98689 2.50848 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:-.26,.7944,.0784;-1.3268,.5294,.9255;-.2305,2.13,-.2913;.9481,.426,.6628;-.4839,-.0266,-1.1758;-.5072,-1.0492,-1.0166;.143,.2099,-1.9395;1.6131,2.7328,-.9528;-1.8694,-3.4709,1.9148;-1.0027,-.3034,2.6141;1.1746,.676,-2.9935;1.7418,1.3214,-2.509;-.5053,-2.4975,-.7535;-.7386,-2.7387,.1865;.7671,1.1661,-3.7112;.3521,-2.8965,-.9177;-.9827,-3.1554,1.7308;-.8357,-2.3945,2.3392;2.4272,2.4443,-1.3843;2.8709,1.9266,-.7072;-.639,-.9488,3.2356;.2954,-.7296,3.276; 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 670.5430803598 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 2.135e-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:-.26,.7944,.0784;-1.3268,.5294,.9255;-.2305,2.13,-.2913;.9481,.426,.6628;-.4839,-.0266,-1.1758;-.5072,-1.0492,-1.0166;.143,.2099,-1.9395;1.6131,2.7328,-.9528;-1.8694,-3.4709,1.9148;-1.0027,-.3034,2.6141;1.1746,.676,-2.9935;1.7418,1.3214,-2.509;-.5053,-2.4975,-.7535;-.7386,-2.7387,.1865;.7671,1.1661,-3.7112;.3521,-2.8965,-.9177;-.9827,-3.1554,1.7308;-.8357,-2.3945,2.3392;2.4272,2.4443,-1.3843;2.8709,1.9266,-.7072;-.639,-.9488,3.2356;.2954,-.7296,3.276; -781.69009232 670.54308036 -1452.23317268 -2419.95704219 967.72386951 -1558.70821234 777.01812002 2.00601269 45.999993804706 45.999993804706 91.999987609411 -49.232270892905 -4.185417191088 -53.417688083993 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 -681.7424 -681.6979 -681.5951 -531.3699 -530.9847 -530.9459 -530.7752 -530.6470 -530.4583 -192.3193 -35.7349 -34.4866 -34.3534 -31.7265 -31.1350 -30.8961 -30.7185 -30.5743 -30.1828 -17.8065 -17.7636 -16.8840 -16.7018 -16.6403 -16.4840 -16.3585 -16.0034 -15.2984 -15.1002 -13.8766 -13.4348 -13.2331 -13.1131 -12.6422 -12.6179 -12.3753 -12.2333 -11.9883 -11.7461 -11.5521 -11.3412 -10.8637 -10.6181 -10.5434 -10.4270 -10.2730 2.7121 3.0893 3.7204 4.0469 4.3844 5.5775 6.1122 6.6844 7.6857 7.7473 7.8562 8.5500 8.7884 9.2002 9.9745 10.4050 11.1601 13.1563 14.1293 15.0037 21.7186 22.1316 22.3347 22.9019 23.4269 23.7621 24.1712 24.7232 25.0157 25.1230 25.6881 26.2899 26.4428 27.1247 27.1829 27.8457 28.4296 28.6630 29.6630 29.9554 30.2124 30.6506 31.0237 31.6413 31.9367 31.9974 32.2378 32.4067 32.6373 33.0361 33.3023 33.5185 33.8121 34.1127 34.3964 34.6571 35.0075 35.8410 36.3757 36.5229 37.0999 37.4043 37.7408 39.8475 40.7159 40.9653 42.2343 45.2313 45.6192 46.1124 46.7308 47.2447 47.5251 47.6458 47.7867 47.8340 47.9316 48.0880 48.2103 48.2497 48.4865 48.5234 48.6557 48.7040 48.9091 48.9856 49.2067 49.5340 49.9389 51.5216 51.9761 52.7762 52.8228 53.5978 53.8718 56.3196 57.0503 59.7617 65.4015 66.4565 67.2186 67.5496 68.0074 68.6814 69.0012 69.4376 69.8386 72.4498 73.3221 73.9266 74.7388 75.5634 76.4702 79.7608 82.4139 88.2348 89.1630 89.2318 270.1866 687.4270 688.3560 691.8835 693.4866 695.6498 697.9859 890.5908 891.8005 899.7113 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 0.719695 -0.379650 -0.381230 -0.397374 -0.803117 0.525504 0.509046 0.461295 0.428818 0.468188 -0.864807 0.464902 -0.877742 0.478844 0.436411 0.433429 -0.875239 0.462158 -0.836071 0.439890 -0.847771 0.434820 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 4.2803 9.3796 9.3812 9.3974 8.8031 0.4745 0.4910 0.5387 0.5712 0.5318 8.8648 0.5351 8.8777 0.5212 0.5636 0.5666 8.8752 0.5378 8.8361 0.5601 8.8478 0.5652 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 0.7197 -0.3796 -0.3812 -0.3974 -0.8031 0.5255 0.5090 0.4613 0.4288 0.4682 -0.8648 0.4649 -0.8777 0.4788 0.4364 0.4334 -0.8752 0.4622 -0.8361 0.4399 -0.8478 0.4348 3.6406 1.0374 1.0329 1.0060 1.8348 0.7436 0.7645 0.7919 0.7970 0.7910 1.6912 0.8080 1.6766 0.7976 0.7912 0.7932 1.6653 0.8120 1.7190 0.7913 1.7030 0.7941 3.6406 1.0374 1.0329 1.0060 1.8348 0.7436 0.7645 0.7919 0.7970 0.7910 1.6912 0.8080 1.6766 0.7976 0.7912 0.7932 1.6653 0.8120 1.7190 0.7913 1.7030 0.7941 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9212 0.9362 0.9540 0.7261 0.5102 0.5457 0.2272 0.2126 0.7303 0.7969 0.7098 0.6478 0.7901 0.1590 0.6090 0.7917 0.1864 0.6491 0.1627 0.7852 0.7910 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007979655 -781.621883040787 3.23864 -2.60190 0.63674 -9.56538 8.95548 -0.60989 -2.73201 2.29321 -0.43880 0.98486 2.50332 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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2284,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3953,2.3394;2.4286,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9483,3.2338;.2882,-.7282,3.2786; 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 670.5780739127 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 2.135e-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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2284,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3953,2.3394;2.4286,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9483,3.2338;.2882,-.7282,3.2786; -781.69013601 670.57807391 -1452.26820992 -2420.02322100 967.75501107 -1558.71034130 777.02020529 2.00601005 45.999994017914 45.999994017914 91.999988035828 -49.232579216834 -4.185472453762 -53.418051670595 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7450 -681.7017 -681.5966 -531.3723 -530.9846 -530.9473 -530.7736 -530.6425 -530.4526 -192.3209 -35.7386 -34.4903 -34.3565 -31.7285 -31.1354 -30.8955 -30.7191 -30.5746 -30.1808 -17.8097 -17.7665 -16.8873 -16.6966 -16.6425 -16.4837 -16.3602 -16.0059 -15.3003 -15.1034 -13.8774 -13.4355 -13.2351 -13.1151 -12.6432 -12.6185 -12.3761 -12.2351 -11.9904 -11.7452 -11.5538 -11.3425 -10.8649 -10.6190 -10.5430 -10.4254 -10.2692 2.7131 3.0911 3.7230 4.0462 4.3882 5.5799 6.1202 6.6885 7.6909 7.7452 7.8556 8.5510 8.7941 9.2037 9.9747 10.4043 11.1577 13.1570 14.1289 15.0049 21.7186 22.1312 22.3331 22.9008 23.4272 23.7607 24.1678 24.7259 25.0139 25.1222 25.6891 26.2857 26.4414 27.1246 27.1848 27.8467 28.4381 28.6633 29.6642 29.9554 30.2165 30.6515 31.0296 31.6413 31.9382 31.9977 32.2409 32.4130 32.6403 33.0438 33.3025 33.5152 33.8118 34.1155 34.3966 34.6596 35.0062 35.8373 36.3745 36.5118 37.0997 37.4036 37.7412 39.8446 40.7189 40.9707 42.2356 45.2320 45.6219 46.1093 46.7331 47.2465 47.5253 47.6460 47.7853 47.8374 47.9335 48.0886 48.2107 48.2511 48.4900 48.5264 48.6558 48.7093 48.9072 48.9882 49.2079 49.5322 49.9480 51.5192 51.9773 52.7780 52.8278 53.6006 53.8714 56.3113 57.0439 59.7594 65.4140 66.4838 67.2298 67.5500 68.0095 68.6808 68.9988 69.4323 69.8386 72.4544 73.3687 73.9289 74.7525 75.5648 76.4678 79.7563 82.4092 88.2378 89.1645 89.2320 270.1893 687.4357 688.3680 691.8918 693.4922 695.6457 697.9803 890.5946 891.7945 899.7096 -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 0.719701 -0.379671 -0.381153 -0.397071 -0.803123 0.525529 0.509072 0.461469 0.428764 0.468383 -0.864832 0.464895 -0.877672 0.478767 0.436460 0.433356 -0.875333 0.462167 -0.836237 0.439821 -0.848061 0.434767 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 4.2803 9.3797 9.3812 9.3971 8.8031 0.4745 0.4909 0.5385 0.5712 0.5316 8.8648 0.5351 8.8777 0.5212 0.5635 0.5666 8.8753 0.5378 8.8362 0.5602 8.8481 0.5652 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 0.7197 -0.3797 -0.3812 -0.3971 -0.8031 0.5255 0.5091 0.4615 0.4288 0.4684 -0.8648 0.4649 -0.8777 0.4788 0.4365 0.4334 -0.8753 0.4622 -0.8362 0.4398 -0.8481 0.4348 3.6405 1.0374 1.0330 1.0064 1.8348 0.7437 0.7645 0.7918 0.7970 0.7910 1.6912 0.8080 1.6767 0.7977 0.7911 0.7933 1.6652 0.8120 1.7188 0.7913 1.7028 0.7941 3.6405 1.0374 1.0330 1.0064 1.8348 0.7437 0.7645 0.7918 0.7970 0.7910 1.6912 0.8080 1.6767 0.7977 0.7911 0.7933 1.6652 0.8120 1.7188 0.7913 1.7028 0.7941 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9207 0.9360 0.9546 0.7260 0.5104 0.5456 0.2270 0.2127 0.7298 0.7969 0.7092 0.6478 0.7901 0.1590 0.6092 0.7918 0.1863 0.6489 0.1628 0.7854 0.7910 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007980181 -781.621887067644 3.23342 -2.59279 0.64063 -9.57209 8.96255 -0.60955 -2.73872 2.30160 -0.43712 0.98642 2.50729 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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2284,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3953,2.3394;2.4286,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9483,3.2338;.2882,-.7282,3.2786; 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 670.5780739127 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 2.135e-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 0.022 sec Total time needed 0.032 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:-.2589,.7952,.0795;-1.326,.5306,.9267;-.2284,2.1309,-.2896;.9486,.4254,.6637;-.4843,-.025,-1.175;-.5081,-1.0475,-1.0162;.1417,.2114,-1.9394;1.6151,2.7277,-.9514;-1.8646,-3.4749,1.9166;-1.0067,-.3034,2.6106;1.1717,.6771,-2.995;1.7406,1.321,-2.5105;-.5044,-2.4965,-.7533;-.7383,-2.7398,.1861;.7639,1.1685,-3.7115;.3544,-2.8931,-.916;-.9794,-3.1567,1.7312;-.8339,-2.3953,2.3394;2.4286,2.4419,-1.3858;2.8766,1.9247,-.7111;-.6453,-.9483,3.2338;.2882,-.7282,3.2786; -781.69014334 670.57807391 -1452.26821725 -2420.02355996 967.75534270 -1558.71081564 777.02067230 2.00600946 45.999994018055 45.999994018055 91.999988036109 -49.232592501055 -4.185472827782 -53.418065328837 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 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-11.7452 -11.5539 -11.3427 -10.8652 -10.6190 -10.5428 -10.4257 -10.2693 2.7130 3.0910 3.7230 4.0462 4.3881 5.5799 6.1202 6.6884 7.6910 7.7451 7.8555 8.5510 8.7940 9.2036 9.9746 10.4043 11.1576 13.1570 14.1289 15.0049 21.7186 22.1311 22.3331 22.9006 23.4272 23.7607 24.1678 24.7258 25.0139 25.1223 25.6887 26.2855 26.4415 27.1245 27.1849 27.8467 28.4381 28.6630 29.6641 29.9554 30.2163 30.6514 31.0295 31.6412 31.9380 31.9977 32.2408 32.4130 32.6403 33.0436 33.3025 33.5154 33.8118 34.1155 34.3965 34.6595 35.0061 35.8372 36.3745 36.5117 37.0997 37.4036 37.7412 39.8445 40.7188 40.9706 42.2354 45.2319 45.6219 46.1092 46.7331 47.2465 47.5250 47.6459 47.7850 47.8373 47.9337 48.0886 48.2106 48.2508 48.4900 48.5264 48.6556 48.7093 48.9071 48.9881 49.2079 49.5323 49.9476 51.5192 51.9772 52.7780 52.8278 53.6004 53.8713 56.3113 57.0438 59.7592 65.4140 66.4834 67.2297 67.5500 68.0093 68.6810 68.9989 69.4324 69.8387 72.4544 73.3681 73.9287 74.7526 75.5646 76.4680 79.7561 82.4090 88.2379 89.1645 89.2320 270.1895 687.4353 688.3675 691.8911 693.4917 695.6459 697.9795 890.5944 891.7941 899.7094 -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 0.719718 -0.379674 -0.381158 -0.397071 -0.803146 0.525533 0.509079 0.461469 0.428761 0.468400 -0.864842 0.464899 -0.877652 0.478760 0.436466 0.433346 -0.875325 0.462168 -0.836234 0.439820 -0.848101 0.434783 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 4.2803 9.3797 9.3812 9.3971 8.8031 0.4745 0.4909 0.5385 0.5712 0.5316 8.8648 0.5351 8.8777 0.5212 0.5635 0.5667 8.8753 0.5378 8.8362 0.5602 8.8481 0.5652 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 0.7197 -0.3797 -0.3812 -0.3971 -0.8031 0.5255 0.5091 0.4615 0.4288 0.4684 -0.8648 0.4649 -0.8777 0.4788 0.4365 0.4333 -0.8753 0.4622 -0.8362 0.4398 -0.8481 0.4348 3.6405 1.0374 1.0330 1.0064 1.8348 0.7437 0.7645 0.7918 0.7970 0.7910 1.6912 0.8080 1.6767 0.7977 0.7911 0.7933 1.6652 0.8120 1.7188 0.7913 1.7028 0.7941 3.6405 1.0374 1.0330 1.0064 1.8348 0.7437 0.7645 0.7918 0.7970 0.7910 1.6912 0.8080 1.6767 0.7977 0.7911 0.7933 1.6652 0.8120 1.7188 0.7913 1.7028 0.7941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9207 0.9360 0.9546 0.7260 0.5104 0.5456 0.2270 0.2127 0.7298 0.7969 0.7092 0.6478 0.7901 0.1590 0.6092 0.7918 0.1863 0.6489 0.1628 0.7854 0.7910 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 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007980181 -781.621894395451 3.23342 -2.59281 0.64061 -9.57209 8.96259 -0.60950 -2.73872 2.30154 -0.43718 0.98640 2.50724