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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7041,-1.8028,.4716;-.146,-1.3154,-.5259;.1219,-2.8482,1.1351;1.9458,-2.0694,-.0544;.9116,-.6841,1.5212;.0703,-.4709,2.0529;1.3212,.1634,1.1759;-1.0155,2.5136,.3247;-2.0137,-.7031,-1.3089;1.8455,1.5283,.5295;2.4901,2.0355,1.0288;-1.283,-.1927,2.7076;-1.7315,-1.0405,2.7728;1.0605,2.129,.3391;-1.798,.3536,2.0722;-.2379,2.9098,-.1058;-.3317,2.6738,-1.0455;-2.4482,.1372,-1.4901;-1.7902,.6359,-2.0127;-2.4375,1.3512,.8149;-3.287,1.7722,.9659;-2.5055,.8683,-.0604;1.9949,.4451,-2.1275;1.9401,-.5012,-1.9604;2.2027,.8262,-1.2597;-.356,1.5918,-2.6018;-.3364,1.9714,-3.4826;.4996,1.102,-2.4859; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.6284234592 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 2.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7041,-1.8028,.4716;-.146,-1.3154,-.5259;.1219,-2.8482,1.1351;1.9458,-2.0694,-.0544;.9116,-.6841,1.5212;.0703,-.4709,2.0529;1.3212,.1634,1.1759;-1.0155,2.5136,.3247;-2.0137,-.7031,-1.3089;1.8455,1.5283,.5295;2.4901,2.0355,1.0288;-1.283,-.1927,2.7076;-1.7315,-1.0405,2.7728;1.0605,2.129,.3391;-1.798,.3536,2.0722;-.2379,2.9098,-.1058;-.3317,2.6738,-1.0455;-2.4482,.1372,-1.4901;-1.7902,.6359,-2.0127;-2.4375,1.3512,.8149;-3.287,1.7722,.9659;-2.5055,.8683,-.0604;1.9949,.4451,-2.1275;1.9401,-.5012,-1.9604;2.2027,.8262,-1.2597;-.356,1.5918,-2.6018;-.3364,1.9714,-3.4826;.4996,1.102,-2.4859; -934.27497210 955.62842346 -1889.90339556 -3199.37177645 1309.46838089 -1862.88647029 928.61149819 2.00609886 56.000012371596 56.000012371596 112.000024743192 -59.251412543657 -5.083822256221 -64.335234799878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -681.5113 -681.2510 -681.1572 -531.4071 -531.1829 -531.1070 -530.9830 -530.9301 -530.5699 -530.5500 -530.5236 -192.0330 -35.4116 -34.1079 -34.0688 -31.7631 -31.2310 -31.1925 -30.9159 -30.7366 -30.4734 -30.4076 -30.1958 -17.7635 -17.4808 -17.1778 -17.0604 -16.9264 -16.8812 -16.4406 -16.3275 -16.2798 -15.7634 -15.0309 -14.7830 -14.0893 -13.8274 -13.2996 -13.1061 -12.8184 -12.6824 -12.5285 -12.3476 -12.1871 -11.9999 -11.6686 -11.6116 -11.2937 -11.1844 -10.9843 -10.8830 -10.7736 -10.6771 -10.4265 -10.3732 -10.3470 2.1558 3.0011 3.3140 3.8292 4.3792 4.7606 5.4574 6.3181 6.8596 7.2594 7.4184 7.9090 8.0703 8.2914 8.7325 8.8839 9.0809 9.4921 9.7349 10.4113 10.8583 13.1860 14.6126 15.5261 21.8009 22.1320 22.4130 22.5444 22.8529 23.2043 23.4173 23.7167 24.0727 24.2644 24.6345 24.9515 25.4488 25.5535 26.2510 26.4445 26.7265 27.3591 27.7286 27.9689 28.4656 28.7952 29.3662 29.6527 30.1041 30.2654 30.3739 30.8912 31.4897 31.5241 31.7586 31.9400 32.1526 32.4380 32.4794 32.8009 32.9919 33.1377 33.5328 33.7956 34.0352 34.6652 34.8995 35.5772 35.7420 35.9379 36.2525 36.8412 36.9582 37.2260 37.6383 37.9795 38.9080 38.9412 40.7522 41.1191 41.8032 45.6732 45.7962 46.1089 46.2304 47.2309 47.2724 47.5382 47.5914 47.6765 47.7781 47.8292 47.8621 47.9554 48.0012 48.0688 48.1537 48.3040 48.3552 48.4728 48.6500 48.6931 48.8070 48.9457 49.0763 49.3339 49.8412 50.5731 51.8384 51.9941 52.3635 52.5726 53.2468 53.5462 53.7926 54.0494 54.2740 55.8098 57.3249 58.9104 66.3243 67.3296 67.3765 67.5722 67.8198 68.0804 68.9362 69.2557 69.6104 69.8771 70.1306 72.5436 73.4281 73.5171 73.7116 74.6100 75.0020 76.0975 76.3531 78.8383 81.7073 88.5521 89.0784 89.9743 270.2762 686.2688 688.9912 691.3212 692.5369 694.1337 695.2995 695.7978 697.4159 890.9323 892.2030 900.3101 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.726832 -0.405278 -0.359744 -0.372829 -0.808659 0.511859 0.508185 0.449661 0.450871 -0.891275 0.442880 -0.863698 0.442938 0.474557 0.468193 -0.891091 0.448410 -0.877287 0.458734 -0.887950 0.436452 0.469986 -0.863956 0.458710 0.453695 -0.884928 0.435681 0.469055 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2732 9.4053 9.3597 9.3728 8.8087 0.4881 0.4918 0.5503 0.5491 8.8913 0.5571 8.8637 0.5571 0.5254 0.5318 8.8911 0.5516 8.8773 0.5413 8.8880 0.5635 0.5300 8.8640 0.5413 0.5463 8.8849 0.5643 0.5309 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7268 -0.4053 -0.3597 -0.3728 -0.8087 0.5119 0.5082 0.4497 0.4509 -0.8913 0.4429 -0.8637 0.4429 0.4746 0.4682 -0.8911 0.4484 -0.8773 0.4587 -0.8880 0.4365 0.4700 -0.8640 0.4587 0.4537 -0.8849 0.4357 0.4691 3.6268 1.0009 1.0531 1.0352 1.8313 0.7607 0.7666 0.8161 0.7975 1.6864 0.7871 1.6975 0.7876 0.8002 0.8020 1.6671 0.8168 1.6858 0.8091 1.6810 0.7915 0.8059 1.6970 0.7857 0.8063 1.6816 0.7924 0.8073 3.6268 1.0009 1.0531 1.0352 1.8313 0.7607 0.7666 0.8161 0.7975 1.6864 0.7871 1.6975 0.7876 0.8002 0.8020 1.6671 0.8168 1.6858 0.8091 1.6810 0.7915 0.8059 1.6970 0.7857 0.8063 1.6816 0.7924 0.8073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9048 1.0133 0.9746 0.6644 0.5426 0.5723 0.2124 0.1861 0.7039 0.1120 0.7512 0.7825 0.5829 0.7826 0.6548 0.2131 0.1438 0.7034 0.1124 0.6875 0.2061 0.1201 0.7888 0.5956 0.7553 0.7135 0.1805 0.7898 0.6220 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011941317 -934.186250204700 -7.61002 6.61472 -0.99530 21.23759 -19.24412 1.99347 -3.62545 3.46893 -0.15652 2.23362 5.67740 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.707,-1.8042,.4745;-.1452,-1.3158,-.522;.1252,-2.85,1.1372;1.9471,-2.0706,-.0553;.9134,-.6866,1.5233;.0697,-.4729,2.0523;1.3227,.1609,1.1761;-1.0155,2.5143,.3258;-2.0055,-.6986,-1.3035;1.8438,1.5268,.5313;2.4892,2.035,1.0277;-1.2845,-.192,2.7034;-1.7342,-1.0386,2.7704;1.0589,2.1275,.3383;-1.7985,.3545,2.0675;-.2375,2.9094,-.1046;-.3315,2.6731,-1.0441;-2.4467,.1376,-1.4874;-1.7915,.637,-2.0123;-2.4395,1.353,.8136;-3.2888,1.7732,.9651;-2.5073,.8701,-.0622;1.9924,.4463,-2.1306;1.939,-.5,-1.9633;2.2011,.8273,-1.2632;-.3558,1.5922,-2.6005;-.3368,1.9704,-3.4817;.4994,1.1005,-2.4855; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 955.6940044792 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 2.058e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.707,-1.8042,.4745;-.1452,-1.3158,-.522;.1252,-2.85,1.1372;1.9471,-2.0706,-.0553;.9134,-.6866,1.5233;.0697,-.4729,2.0523;1.3227,.1609,1.1761;-1.0155,2.5143,.3258;-2.0055,-.6986,-1.3035;1.8438,1.5268,.5313;2.4892,2.035,1.0277;-1.2845,-.192,2.7034;-1.7342,-1.0386,2.7704;1.0589,2.1275,.3383;-1.7985,.3545,2.0675;-.2375,2.9094,-.1046;-.3315,2.6731,-1.0441;-2.4467,.1376,-1.4874;-1.7915,.637,-2.0123;-2.4395,1.353,.8136;-3.2888,1.7732,.9651;-2.5073,.8701,-.0622;1.9924,.4463,-2.1306;1.939,-.5,-1.9633;2.2011,.8273,-1.2632;-.3558,1.5922,-2.6005;-.3368,1.9704,-3.4817;.4994,1.1005,-2.4855; -934.27505186 955.69400448 -1889.96905634 -3199.49674760 1309.52769126 -1862.89029904 928.61524718 2.00609489 56.000015744765 56.000015744765 112.000031489529 -59.251932829870 -5.083963611365 -64.335896441235 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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14 13 15 14 19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011944170 -934.186300518688 -7.62544 6.63463 -0.99081 21.25030 -19.25337 1.99694 -3.64763 3.48494 -0.16268 2.23516 5.68132 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.713,-1.8065,.4816;-.1441,-1.317,-.5137;.134,-2.8545,1.1424;1.9503,-2.0711,-.0555;.9185,-.692,1.5289;.069,-.4765,2.0507;1.327,.1558,1.1786;-1.0166,2.5177,.3271;-1.9815,-.689,-1.2869;1.8395,1.5215,.5324;2.4861,2.0313,1.0246;-1.2872,-.1908,2.6909;-1.7413,-1.0343,2.7608;1.0504,2.1198,.3437;-1.7993,.3592,2.056;-.2356,2.9073,-.1027;-.3309,2.6718,-1.0422;-2.4405,.1365,-1.4789;-1.7928,.6397,-2.0092;-2.4444,1.3585,.8104;-3.2944,1.7758,.9635;-2.5109,.8747,-.0663;1.9855,.4478,-2.1386;1.9338,-.4985,-1.9711;2.1979,.8279,-1.2721;-.3563,1.5928,-2.5984;-.3394,1.9712,-3.4793;.5005,1.1008,-2.4863; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 956.0439708247 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 2.063e-02 Time for diagonalization 0.013 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 0.024 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725487 -0.408038 -0.359050 -0.372728 -0.806294 0.512627 0.508836 0.450074 0.451670 -0.892082 0.442799 -0.864686 0.443150 0.474660 0.468725 -0.891043 0.448758 -0.877890 0.458507 -0.889018 0.436365 0.470226 -0.862954 0.459237 0.453734 -0.885824 0.435370 0.469383 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2745 9.4080 9.3591 9.3727 8.8063 0.4874 0.4912 0.5499 0.5483 8.8921 0.5572 8.8647 0.5568 0.5253 0.5313 8.8910 0.5512 8.8779 0.5415 8.8890 0.5636 0.5298 8.8630 0.5408 0.5463 8.8858 0.5646 0.5306 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7255 -0.4080 -0.3591 -0.3727 -0.8063 0.5126 0.5088 0.4501 0.4517 -0.8921 0.4428 -0.8647 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19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011956694 -934.186344906444 -7.66545 6.68055 -0.98490 21.28153 -19.26759 2.01395 -3.69342 3.52663 -0.16679 2.24807 5.71415 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7165,-1.8079,.487;-.1448,-1.3191,-.5078;.1415,-2.859,1.1463;1.9526,-2.0691,-.0544;.9208,-.6955,1.5337;.0674,-.4787,2.0497;1.3283,.1529,1.1824;-1.0191,2.518,.329;-1.9585,-.6833,-1.2698;1.8356,1.5154,.5345;2.4843,2.0256,1.0239;-1.2892,-.1895,2.6794;-1.7471,-1.0311,2.7501;1.052,2.1189,.3354;-1.8003,.3636,2.0457;-.2353,2.904,-.0992;-.3304,2.6705,-1.0395;-2.4311,.1331,-1.4709;-1.79,.6401,-2.0063;-2.4486,1.3645,.8086;-3.3009,1.7772,.9626;-2.5123,.8777,-.0681;1.9797,.4486,-2.1439;1.9258,-.4981,-1.9784;2.1939,.8262,-1.2766;-.3577,1.5969,-2.5975;-.342,1.9752,-3.4786;.4992,1.1031,-2.4869; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 956.4713644279 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 2.068e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7165,-1.8079,.487;-.1448,-1.3191,-.5078;.1415,-2.859,1.1463;1.9526,-2.0691,-.0544;.9208,-.6955,1.5337;.0674,-.4787,2.0497;1.3283,.1529,1.1824;-1.0191,2.518,.329;-1.9585,-.6833,-1.2698;1.8356,1.5154,.5345;2.4843,2.0256,1.0239;-1.2892,-.1895,2.6794;-1.7471,-1.0311,2.7501;1.052,2.1189,.3354;-1.8003,.3636,2.0457;-.2353,2.904,-.0992;-.3304,2.6705,-1.0395;-2.4311,.1331,-1.4709;-1.79,.6401,-2.0063;-2.4486,1.3645,.8086;-3.3009,1.7772,.9626;-2.5123,.8777,-.0681;1.9797,.4486,-2.1439;1.9258,-.4981,-1.9784;2.1939,.8262,-1.2766;-.3577,1.5969,-2.5975;-.342,1.9752,-3.4786;.4992,1.1031,-2.4869; -934.27545331 956.47136443 -1890.74681774 -3201.04204563 1310.29522789 -1862.88978024 928.61432693 2.00609632 56.000029689441 56.000029689441 112.000059378882 -59.252057044154 -5.084613031316 -64.336670075470 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725157 -0.409409 -0.358751 -0.372691 -0.805297 0.513132 0.509307 0.450679 0.452316 -0.892567 0.442712 -0.865250 0.443175 0.474979 0.468998 -0.891518 0.448822 -0.878726 0.458363 -0.889433 0.436440 0.470295 -0.862505 0.459498 0.453694 -0.886108 0.435391 0.469298 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2748 9.4094 9.3588 9.3727 8.8053 0.4869 0.4907 0.5493 0.5477 8.8926 0.5573 8.8652 0.5568 0.5250 0.5310 8.8915 0.5512 8.8787 0.5416 8.8894 0.5636 0.5297 8.8625 0.5405 0.5463 8.8861 0.5646 0.5307 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7252 -0.4094 -0.3588 -0.3727 -0.8053 0.5131 0.5093 0.4507 0.4523 -0.8926 0.4427 -0.8652 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19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011972103 -934.186353672031 -7.68958 6.70918 -0.98041 21.30516 -19.27664 2.02853 -3.73774 3.55966 -0.17808 2.26005 5.74459 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7167,-1.808,.4872;-.1451,-1.3203,-.5076;.1425,-2.8593,1.147;1.9529,-2.0687,-.0542;.9205,-.6948,1.5334;.0673,-.4774,2.0492;1.3282,.1534,1.182;-1.0193,2.5188,.3287;-1.9561,-.6841,-1.2676;1.8359,1.5149,.533;2.4841,2.0248,1.0237;-1.2893,-.1893,2.6784;-1.7473,-1.0311,2.7475;1.0496,2.1166,.3397;-1.8003,.3645,2.0451;-.2352,2.904,-.0996;-.3306,2.6708,-1.04;-2.4283,.1318,-1.4699;-1.7878,.6388,-2.006;-2.4482,1.3658,.8087;-3.3014,1.777,.9628;-2.5112,.8781,-.0676;1.979,.4479,-2.1435;1.9234,-.499,-1.9793;2.1935,.824,-1.2755;-.3582,1.5989,-2.5981;-.3429,1.9774,-3.4792;.4983,1.1046,-2.4879; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 956.5471003305 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 2.067e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7167,-1.808,.4872;-.1451,-1.3203,-.5076;.1425,-2.8593,1.147;1.9529,-2.0687,-.0542;.9205,-.6948,1.5334;.0673,-.4774,2.0492;1.3282,.1534,1.182;-1.0193,2.5188,.3287;-1.9561,-.6841,-1.2676;1.8359,1.5149,.533;2.4841,2.0248,1.0237;-1.2893,-.1893,2.6784;-1.7473,-1.0311,2.7475;1.0496,2.1166,.3397;-1.8003,.3645,2.0451;-.2352,2.904,-.0996;-.3306,2.6708,-1.04;-2.4283,.1318,-1.4699;-1.7878,.6388,-2.006;-2.4482,1.3658,.8087;-3.3014,1.777,.9628;-2.5112,.8781,-.0676;1.979,.4479,-2.1435;1.9234,-.499,-1.9793;2.1935,.824,-1.2755;-.3582,1.5989,-2.5981;-.3429,1.9774,-3.4792;.4983,1.1046,-2.4879; -934.27550340 956.54710033 -1890.82260373 -3201.19114678 1310.36854305 -1862.88959629 928.61409289 2.00609662 56.000028801576 56.000028801576 112.000057603152 -59.252046179054 -5.084641419275 -64.336687598329 0 1 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19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011975342 -934.186365286178 -7.69639 6.71063 -0.98576 21.30588 -19.27851 2.02737 -3.73757 3.56188 -0.17568 2.26115 5.74739 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7171,-1.8093,.4876;-.1457,-1.3246,-.507;.1449,-2.8606,1.149;1.9538,-2.0682,-.0532;.9192,-.6935,1.5326;.0664,-.4754,2.0486;1.3273,.1543,1.1806;-1.02,2.5196,.3283;-1.9513,-.6869,-1.2646;1.8367,1.5142,.5308;2.4843,2.0233,1.0233;-1.2902,-.1888,2.6777;-1.7477,-1.0313,2.7423;1.0485,2.1146,.3427;-1.8009,.3668,2.0455;-.2355,2.9042,-.1002;-.3315,2.6724,-1.0409;-2.423,.1284,-1.4685;-1.784,.637,-2.0046;-2.4473,1.3666,.8087;-3.3009,1.7772,.9625;-2.509,.8792,-.0674;1.9771,.4451,-2.1414;1.9187,-.5018,-1.9792;2.1913,.8196,-1.2726;-.3597,1.6026,-2.5998;-.3462,1.9842,-3.4796;.4978,1.1112,-2.4911; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 956.6181834498 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 2.065e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.028 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 4 195.8014096 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.725478 -0.408800 -0.358653 -0.372540 -0.806012 0.512860 0.508963 0.450548 0.452694 -0.892112 0.442879 -0.865235 0.443189 0.474850 0.468907 -0.891649 0.448861 -0.879453 0.458404 -0.889392 0.436612 0.470302 -0.863044 0.459206 0.454109 -0.885829 0.435585 0.469270 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2745 9.4088 9.3587 9.3725 8.8060 0.4871 0.4910 0.5495 0.5473 8.8921 0.5571 8.8652 0.5568 0.5252 0.5311 8.8916 0.5511 8.8795 0.5416 8.8894 0.5634 0.5297 8.8630 0.5408 0.5459 8.8858 0.5644 0.5307 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7255 -0.4088 -0.3587 -0.3725 -0.8060 0.5129 0.5090 0.4505 0.4527 -0.8921 0.4429 -0.8652 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19 15 16 16 25 17 18 17 21 18 25 19 20 19 21 22 23 22 24 22 27 25 26 25 27 -0.011978878 -934.186370240742 -7.70710 6.71456 -0.99254 21.32366 -19.28876 2.03490 -3.74440 3.56783 -0.17657 2.27093 5.77225 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 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7171,-1.8093,.4876;-.1457,-1.3246,-.507;.1449,-2.8606,1.149;1.9538,-2.0682,-.0532;.9192,-.6935,1.5326;.0664,-.4754,2.0486;1.3273,.1543,1.1806;-1.02,2.5196,.3283;-1.9513,-.6869,-1.2646;1.8367,1.5142,.5308;2.4843,2.0233,1.0233;-1.2902,-.1888,2.6777;-1.7477,-1.0313,2.7423;1.0485,2.1146,.3427;-1.8009,.3668,2.0455;-.2355,2.9042,-.1002;-.3315,2.6724,-1.0409;-2.423,.1284,-1.4685;-1.784,.637,-2.0046;-2.4473,1.3666,.8087;-3.3009,1.7772,.9625;-2.509,.8792,-.0674;1.9771,.4451,-2.1414;1.9187,-.5018,-1.9792;2.1913,.8196,-1.2726;-.3597,1.6026,-2.5998;-.3462,1.9842,-3.4796;.4978,1.1112,-2.4911; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 956.6181834498 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 2.065e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.040 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.7171,-1.8093,.4876;-.1457,-1.3246,-.507;.1449,-2.8606,1.149;1.9538,-2.0682,-.0532;.9192,-.6935,1.5326;.0664,-.4754,2.0486;1.3273,.1543,1.1806;-1.02,2.5196,.3283;-1.9513,-.6869,-1.2646;1.8367,1.5142,.5308;2.4843,2.0233,1.0233;-1.2902,-.1888,2.6777;-1.7477,-1.0313,2.7423;1.0485,2.1146,.3427;-1.8009,.3668,2.0455;-.2355,2.9042,-.1002;-.3315,2.6724,-1.0409;-2.423,.1284,-1.4685;-1.784,.637,-2.0046;-2.4473,1.3666,.8087;-3.3009,1.7772,.9625;-2.509,.8792,-.0674;1.9771,.4451,-2.1414;1.9187,-.5018,-1.9792;2.1913,.8196,-1.2726;-.3597,1.6026,-2.5998;-.3462,1.9842,-3.4796;.4978,1.1112,-2.4911; -934.27554887 956.61818345 -1890.89373232 -3201.32876145 1310.43502913 -1862.89144680 928.61589792 2.00609472 56.000028124665 56.000028124665 112.000056249330 -59.252372744936 -5.084683136957 -64.337055881893 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