Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2954,-1.9394,.1117;1.235,-2.9294,.3177;.0887,-1.2685,1.3688;.8148,-.9571,-.7881;-.9438,-2.4184,-.4276;-1.1771,-3.2827,-.0863;-.3732,1.7746,1.6182;3.1552,-1.6599,2.2218;-1.1294,1.2124,1.8848;-2.1074,1.3459,.7696;-2.8091,-.7302,-1.309;-2.207,-1.4067,-.9145;-.7856,.3069,1.8672;-2.4191,-.5535,-2.1732;2.7235,-.8449,2.4882;1.7839,-1.0413,2.3916;-.8785,2.6219,-1.5138;-.6132,1.9263,-2.1424;-.1459,2.7191,-.8749;.8969,2.627,.6456;1.6782,2.0043,.5605;1.2433,3.4571,.98;-.4352,.2361,-2.8931;-.009,.0472,-3.731;.0365,-.2832,-2.2201;-2.637,1.4749,-.1115;-2.0004,2.0157,-.7216;-2.769,.5511,-.5627;2.8516,.9271,.4039;2.533,.3135,-.2657;2.9187,.3723,1.2107; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1176315379 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 2.061e-02 Time for diagonalization 0.014 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 0.025 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2954,-1.9394,.1117;1.235,-2.9294,.3177;.0887,-1.2685,1.3688;.8148,-.9571,-.7881;-.9438,-2.4184,-.4276;-1.1771,-3.2827,-.0863;-.3732,1.7746,1.6182;3.1552,-1.6599,2.2218;-1.1294,1.2124,1.8848;-2.1074,1.3459,.7696;-2.8091,-.7302,-1.309;-2.207,-1.4067,-.9145;-.7856,.3069,1.8672;-2.4191,-.5535,-2.1732;2.7235,-.8449,2.4882;1.7839,-1.0413,2.3916;-.8785,2.6219,-1.5138;-.6132,1.9263,-2.1424;-.1459,2.7191,-.8749;.8969,2.627,.6456;1.6782,2.0043,.5605;1.2433,3.4571,.98;-.4352,.2361,-2.8931;-.009,.0472,-3.731;.0365,-.2832,-2.2201;-2.637,1.4749,-.1115;-2.0004,2.0157,-.7216;-2.769,.5511,-.5627;2.8516,.9271,.4039;2.533,.3135,-.2657;2.9187,.3723,1.2107; -1010.56303614 1101.11763154 -2111.68066768 -3594.62445281 1482.94378513 -2014.97553621 1004.41250007 2.00612352 61.000080748922 61.000080748922 122.000161497845 -64.258291170056 -5.532672453334 -69.790963623390 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 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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-10.9926 -10.9613 -10.7991 -10.6026 -10.5780 -10.5284 -10.3709 -10.2804 -10.0576 2.1606 2.9713 3.4003 3.8856 4.3446 4.7819 4.9877 5.4579 6.3889 6.5454 7.1057 7.5453 7.6591 7.7716 8.1805 8.4839 9.0155 9.4539 9.5469 9.6590 10.0996 10.7785 12.0700 13.0119 14.1001 15.0347 20.0571 20.7869 22.1708 22.5741 22.7305 23.0788 23.2443 23.4636 23.9656 24.3318 24.4090 24.4546 24.7917 25.4796 25.5448 25.9146 26.0357 26.2536 26.3826 26.8682 27.1790 27.5626 27.8347 27.9998 28.5286 29.0192 29.3613 29.6037 29.8889 29.9616 30.6989 30.9942 31.1530 31.2770 31.5600 31.7854 32.0052 32.2483 32.4833 32.9526 33.1830 33.4364 33.8912 34.1008 34.3851 34.8051 34.9902 35.1056 35.5303 35.7184 36.3624 36.6283 37.2856 37.4242 37.9042 37.9454 38.9323 40.3889 40.7155 41.1022 41.3621 42.4935 44.8835 46.0017 46.2131 46.5816 46.7040 47.1603 47.4283 47.5198 47.6354 47.6616 47.7965 47.8977 47.9269 48.0326 48.0840 48.1222 48.2238 48.3069 48.3208 48.4244 48.5177 48.6965 48.7469 48.9398 49.0994 49.4199 49.6966 49.9059 50.1841 50.3798 50.8490 51.3614 51.5729 52.1063 52.8036 52.8923 53.3139 53.4453 53.7134 54.5941 54.8611 56.7825 63.3544 64.5184 66.2387 66.3498 67.3008 67.7078 68.0419 68.2804 68.8095 69.2375 69.4684 71.4507 72.5745 72.8445 73.1491 73.3871 74.1468 74.3249 74.5706 76.0098 76.4139 77.9352 78.4088 83.5788 87.1740 88.7959 89.1873 270.9411 687.3422 688.9592 690.8409 692.4150 693.4401 693.9955 695.3532 695.6050 697.8791 889.1343 890.6650 898.5206 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.713965 -0.375991 -0.425954 -0.424329 -0.729091 0.445280 0.458395 0.435804 -0.888570 0.490868 -0.883074 0.484182 0.462259 0.442289 -0.841501 0.457937 -0.891270 0.455143 0.455664 -0.891492 0.473150 0.436908 -0.876270 0.436310 0.469238 -0.890961 0.484590 0.494181 -0.879017 0.442249 0.459108 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2860 9.3760 9.4260 9.4243 8.7291 0.5547 0.5416 0.5642 8.8886 0.5091 8.8831 0.5158 0.5377 0.5577 8.8415 0.5421 8.8913 0.5449 0.5443 8.8915 0.5269 0.5631 8.8763 0.5637 0.5308 8.8910 0.5154 0.5058 8.8790 0.5578 0.5409 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7140 -0.3760 -0.4260 -0.4243 -0.7291 0.4453 0.4584 0.4358 -0.8886 0.4909 -0.8831 0.4842 0.4623 0.4423 -0.8415 0.4579 -0.8913 0.4551 0.4557 -0.8915 0.4731 0.4369 -0.8763 0.4363 0.4692 -0.8910 0.4846 0.4942 -0.8790 0.4422 0.4591 3.6260 1.0334 0.9887 0.9838 1.9053 0.7797 0.8113 0.7931 1.6836 0.7856 1.6883 0.7881 0.8015 0.8063 1.7046 0.7981 1.6766 0.8120 0.8126 1.6790 0.8028 0.7911 1.6712 0.7927 0.7960 1.6902 0.7932 0.7822 1.6792 0.8031 0.8135 3.6260 1.0334 0.9887 0.9838 1.9053 0.7797 0.8113 0.7931 1.6836 0.7856 1.6883 0.7881 0.8015 0.8063 1.7046 0.7981 1.6766 0.8120 0.8126 1.6790 0.8028 0.7911 1.6712 0.7927 0.7960 1.6902 0.7932 0.7822 1.6792 0.8031 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9933 0.7862 0.7912 0.9509 0.1061 0.7682 0.1456 0.6785 0.1305 0.7908 0.2453 0.7065 0.5398 0.6366 0.7531 0.2433 0.7246 0.1458 0.6937 0.6870 0.2469 0.1163 0.1225 0.5979 0.7886 0.2025 0.7913 0.6805 0.5449 0.5367 0.7589 0.6692 0 1 0 2 0 3 0 4 3 24 4 5 4 11 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 14 15 14 30 16 17 16 18 16 26 17 22 18 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013407585 -1010.463145864920 -3.70016 4.22596 0.52580 16.06613 -15.95625 0.10988 -3.04183 2.15558 -0.88625 1.03633 2.63415 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2959,-1.9384,.1105;1.2363,-2.9279,.3144;.089,-1.2663,1.3659;.8157,-.9566,-.7896;-.9438,-2.4177,-.4266;-1.1758,-3.2833,-.0861;-.3741,1.7758,1.6185;3.1589,-1.6591,2.2261;-1.1301,1.2133,1.8854;-2.1083,1.3462,.7694;-2.8101,-.7302,-1.3095;-2.2074,-1.4056,-.9138;-.7857,.3083,1.8682;-2.4196,-.5534,-2.1742;2.7241,-.845,2.4919;1.7848,-1.0424,2.3912;-.879,2.6207,-1.5148;-.6119,1.9242,-2.1421;-.1467,2.7206,-.8759;.8975,2.6263,.6438;1.6781,2.002,.5684;1.2422,3.4568,.9786;-.4377,.2347,-2.8929;-.0124,.0469,-3.7314;.0377,-.282,-2.2213;-2.6369,1.4752,-.112;-2.0001,2.0164,-.7216;-2.7691,.5516,-.5639;2.8501,.9256,.4044;2.5315,.3131,-.2658;2.9215,.3683,1.2093; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1594069827 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 2.059e-02 Time for diagonalization 0.014 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 0.025 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2959,-1.9384,.1105;1.2363,-2.9279,.3144;.089,-1.2663,1.3659;.8157,-.9566,-.7896;-.9438,-2.4177,-.4266;-1.1758,-3.2833,-.0861;-.3741,1.7758,1.6185;3.1589,-1.6591,2.2261;-1.1301,1.2133,1.8854;-2.1083,1.3462,.7694;-2.8101,-.7302,-1.3095;-2.2074,-1.4056,-.9138;-.7857,.3083,1.8682;-2.4196,-.5534,-2.1742;2.7241,-.845,2.4919;1.7848,-1.0424,2.3912;-.879,2.6207,-1.5148;-.6119,1.9242,-2.1421;-.1467,2.7206,-.8759;.8975,2.6263,.6438;1.6781,2.002,.5684;1.2422,3.4568,.9786;-.4377,.2347,-2.8929;-.0124,.0469,-3.7314;.0377,-.282,-2.2213;-2.6369,1.4752,-.112;-2.0001,2.0164,-.7216;-2.7691,.5516,-.5639;2.8501,.9256,.4044;2.5315,.3131,-.2658;2.9215,.3683,1.2093; -1010.56304965 1101.15940698 -2111.72245664 -3594.71647599 1482.99401935 -2014.97669938 1004.41364973 2.00612238 61.000081980642 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2976,-1.9357,.1074;1.2394,-2.9245,.3082;.0918,-1.2607,1.3598;.8178,-.9558,-.7946;-.9435,-2.4158,-.4247;-1.1722,-3.2838,-.0864;-.3767,1.7774,1.6212;3.1664,-1.6599,2.2363;-1.1326,1.2148,1.8879;-2.1102,1.3477,.7689;-2.8124,-.7302,-1.31;-2.2091,-1.4045,-.9131;-.7875,.3104,1.8702;-2.4213,-.5531,-2.1752;2.7266,-.8469,2.4985;1.7881,-1.0459,2.3917;-.8785,2.6196,-1.5147;-.6122,1.9225,-2.1423;-.1457,2.7184,-.8764;.8978,2.6239,.6464;1.6791,2.0023,.562;1.2431,3.4558,.9769;-.4408,.2353,-2.8935;-.0187,.0458,-3.733;.0356,-.2821,-2.2241;-2.6365,1.4759,-.1133;-1.9988,2.0164,-.7231;-2.769,.5517,-.565;2.8484,.9228,.4079;2.5287,.311,-.2619;2.9201,.3653,1.2126; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1603246870 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 0.015 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 0.024 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 4 211.8008096 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0.8063 1.7044 0.7980 1.6767 0.8119 0.8127 1.6787 0.8026 0.7913 1.6719 0.7927 0.7959 1.6898 0.7929 0.7823 1.6787 0.8029 0.8138 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9935 0.7888 0.7902 0.9513 0.1064 0.7682 0.1452 0.6790 0.1301 0.7911 0.2446 0.7073 0.5407 0.6369 0.7528 0.2439 0.7247 0.1458 0.6931 0.6871 0.2473 0.1168 0.1225 0.5980 0.7888 0.2022 0.7913 0.6801 0.5441 0.5362 0.7581 0.6696 0 1 0 2 0 3 0 4 3 24 4 5 4 11 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 14 15 14 30 16 17 16 18 16 26 17 22 18 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013404347 -1010.463131585555 -3.71663 4.24830 0.53167 16.02822 -15.92106 0.10716 -2.99011 2.09815 -0.89196 1.04391 2.65340 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2988,-1.934,.1058;1.2405,-2.9228,.3069;.0946,-1.2574,1.3572;.8189,-.9555,-.7984;-.9429,-2.4146,-.4247;-1.1699,-3.2832,-.0877;-.3772,1.7781,1.6218;3.1694,-1.661,2.2415;-1.1335,1.2165,1.889;-2.111,1.3484,.7685;-2.8132,-.7299,-1.3097;-2.2103,-1.4046,-.9132;-.7889,.3118,1.8714;-2.4221,-.553,-2.1747;2.7283,-.8476,2.4997;1.7901,-1.0481,2.3934;-.8782,2.619,-1.5151;-.6135,1.9218,-2.1434;-.1448,2.7159,-.8772;.8982,2.6242,.6455;1.6785,2.0005,.5656;1.2437,3.4557,.9766;-.4427,.2358,-2.8947;-.0215,.0456,-3.7346;.0333,-.2828,-2.2256;-2.6364,1.4762,-.1139;-1.998,2.016,-.7239;-2.7694,.5518,-.565;2.8481,.9211,.4085;2.5263,.3083,-.2596;2.9194,.3658,1.2147; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1101.1343455504 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 0.014 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 0.027 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2988,-1.934,.1058;1.2405,-2.9228,.3069;.0946,-1.2574,1.3572;.8189,-.9555,-.7984;-.9429,-2.4146,-.4247;-1.1699,-3.2832,-.0877;-.3772,1.7781,1.6218;3.1694,-1.661,2.2415;-1.1335,1.2165,1.889;-2.111,1.3484,.7685;-2.8132,-.7299,-1.3097;-2.2103,-1.4046,-.9132;-.7889,.3118,1.8714;-2.4221,-.553,-2.1747;2.7283,-.8476,2.4997;1.7901,-1.0481,2.3934;-.8782,2.619,-1.5151;-.6135,1.9218,-2.1434;-.1448,2.7159,-.8772;.8982,2.6242,.6455;1.6785,2.0005,.5656;1.2437,3.4557,.9766;-.4427,.2358,-2.8947;-.0215,.0456,-3.7346;.0333,-.2828,-2.2256;-2.6364,1.4762,-.1139;-1.998,2.016,-.7239;-2.7694,.5518,-.565;2.8481,.9211,.4085;2.5263,.3083,-.2596;2.9194,.3658,1.2147; -1010.56303977 1101.13434555 -2111.69738532 -3594.67519012 1482.97780480 -2014.97821075 1004.41517098 2.00612084 61.000097639376 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-10.9909 -10.9588 -10.7904 -10.5993 -10.5751 -10.5305 -10.3677 -10.2754 -10.0462 2.1663 2.9710 3.3986 3.8841 4.3478 4.7908 4.9858 5.4581 6.3781 6.5595 7.0992 7.5473 7.6570 7.7668 8.1754 8.4776 9.0283 9.4615 9.5666 9.6759 10.1107 10.7967 12.1042 13.0334 14.1026 15.0631 20.0635 20.7910 22.1819 22.5841 22.7375 23.0944 23.2456 23.4730 23.9652 24.3309 24.4110 24.4611 24.7897 25.4698 25.5442 25.9289 26.0415 26.2518 26.3840 26.8715 27.1806 27.5671 27.8405 28.0052 28.5129 29.0254 29.3595 29.6036 29.8842 29.9605 30.6867 31.0012 31.1541 31.2597 31.5683 31.7744 32.0079 32.2327 32.4945 32.9619 33.1728 33.4309 33.8934 34.1036 34.3933 34.8160 35.0015 35.1220 35.5250 35.7169 36.3671 36.6186 37.2867 37.4325 37.9193 37.9427 38.8901 40.4304 40.7188 41.1076 41.3843 42.4927 44.9123 46.0565 46.2031 46.5871 46.7100 47.1654 47.4320 47.5266 47.6475 47.6565 47.7998 47.8968 47.9324 48.0411 48.0918 48.1280 48.2279 48.3149 48.3288 48.4291 48.5287 48.7210 48.7658 48.9448 49.1049 49.4263 49.6986 49.9760 50.1768 50.3776 50.8512 51.3785 51.5706 52.1062 52.8086 52.8780 53.3203 53.4436 53.7031 54.5979 54.8715 56.8232 63.3868 64.5226 66.2245 66.3243 67.2816 67.7045 68.0515 68.2755 68.7847 69.2491 69.4864 71.4931 72.5780 72.8095 73.1586 73.3830 74.1403 74.3099 74.5881 75.9804 76.4776 77.8987 78.4364 83.6030 87.2304 88.8806 89.1447 270.9912 687.3403 688.9593 690.8514 692.4184 693.4334 693.9998 695.3744 695.5878 697.8810 889.1710 890.6790 898.5501 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712472 -0.376104 -0.424544 -0.424652 -0.729059 0.445225 0.458137 0.435511 -0.887981 0.490743 -0.882672 0.484138 0.461913 0.442326 -0.841232 0.457934 -0.891272 0.455388 0.455723 -0.891612 0.473330 0.436667 -0.876301 0.436434 0.469614 -0.891199 0.484800 0.494076 -0.879514 0.442916 0.458796 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2875 9.3761 9.4245 9.4247 8.7291 0.5548 0.5419 0.5645 8.8880 0.5093 8.8827 0.5159 0.5381 0.5577 8.8412 0.5421 8.8913 0.5446 0.5443 8.8916 0.5267 0.5633 8.8763 0.5636 0.5304 8.8912 0.5152 0.5059 8.8795 0.5571 0.5412 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7125 -0.3761 -0.4245 -0.4247 -0.7291 0.4452 0.4581 0.4355 -0.8880 0.4907 -0.8827 0.4841 0.4619 0.4423 -0.8412 0.4579 -0.8913 0.4554 0.4557 -0.8916 0.4733 0.4367 -0.8763 0.4364 0.4696 -0.8912 0.4848 0.4941 -0.8795 0.4429 0.4588 3.6281 1.0332 0.9900 0.9832 1.9051 0.7798 0.8115 0.7933 1.6843 0.7860 1.6891 0.7881 0.8015 0.8064 1.7043 0.7979 1.6768 0.8119 0.8126 1.6785 0.8027 0.7913 1.6718 0.7926 0.7957 1.6897 0.7929 0.7822 1.6787 0.8028 0.8138 3.6281 1.0332 0.9900 0.9832 1.9051 0.7798 0.8115 0.7933 1.6843 0.7860 1.6891 0.7881 0.8015 0.8064 1.7043 0.7979 1.6768 0.8119 0.8126 1.6785 0.8027 0.7913 1.6718 0.7926 0.7957 1.6897 0.7929 0.7822 1.6787 0.8028 0.8138 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9934 0.7896 0.7896 0.9513 0.1065 0.7682 0.1452 0.6792 0.1301 0.7911 0.2443 0.7077 0.5411 0.6370 0.7527 0.2439 0.7249 0.1455 0.6929 0.6870 0.2477 0.1169 0.1225 0.5979 0.7888 0.2024 0.7912 0.6799 0.5436 0.5361 0.7576 0.6698 0 1 0 2 0 3 0 4 3 24 4 5 4 11 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 14 15 14 30 16 17 16 18 16 26 17 22 18 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013403464 -1010.463130148843 -3.73290 4.25946 0.52656 16.00691 -15.90824 0.09868 -2.96393 2.08083 -0.88310 1.03289 2.62540 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3044,-1.9265,.0974;1.2447,-2.9164,.3023;.1072,-1.2424,1.3446;.8235,-.9549,-.8168;-.9399,-2.409,-.4268;-1.1594,-3.2808,-.0958;-.3818,1.7834,1.6268;3.1835,-1.6606,2.2645;-1.1389,1.2233,1.8947;-2.1161,1.352,.7677;-2.8164,-.7287,-1.3081;-2.214,-1.4037,-.9123;-.7942,.3187,1.8772;-2.4256,-.5528,-2.1723;2.7331,-.8496,2.5113;1.7981,-1.0583,2.3994;-.8764,2.6138,-1.5176;-.6143,1.9161,-2.1462;-.1424,2.7089,-.8799;.8981,2.6226,.6445;1.6757,1.9932,.5752;1.2458,3.4543,.973;-.4557,.2334,-2.9003;-.0377,.047,-3.7429;.0287,-.2824,-2.2333;-2.6368,1.4779,-.1163;-1.9942,2.0156,-.726;-2.7711,.5526,-.5652;2.8455,.9127,.414;2.5186,.297,-.25;2.9225,.3617,1.2221; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.9992755045 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 0.014 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3044,-1.9265,.0974;1.2447,-2.9164,.3023;.1072,-1.2424,1.3446;.8235,-.9549,-.8168;-.9399,-2.409,-.4268;-1.1594,-3.2808,-.0958;-.3818,1.7834,1.6268;3.1835,-1.6606,2.2645;-1.1389,1.2233,1.8947;-2.1161,1.352,.7677;-2.8164,-.7287,-1.3081;-2.214,-1.4037,-.9123;-.7942,.3187,1.8772;-2.4256,-.5528,-2.1723;2.7331,-.8496,2.5113;1.7981,-1.0583,2.3994;-.8764,2.6138,-1.5176;-.6143,1.9161,-2.1462;-.1424,2.7089,-.8799;.8981,2.6226,.6445;1.6757,1.9932,.5752;1.2458,3.4543,.973;-.4557,.2334,-2.9003;-.0377,.047,-3.7429;.0287,-.2824,-2.2333;-2.6368,1.4779,-.1163;-1.9942,2.0156,-.726;-2.7711,.5526,-.5652;2.8455,.9127,.414;2.5186,.297,-.25;2.9225,.3617,1.2221; -1010.56302462 1100.99927550 -2111.56230012 -3594.41867701 1482.85637689 -2014.97711860 1004.41409398 2.00612191 61.000117002174 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-10.9848 -10.9550 -10.7804 -10.5977 -10.5726 -10.5322 -10.3653 -10.2693 -10.0448 2.1743 2.9745 3.4008 3.8913 4.3552 4.7985 4.9973 5.4702 6.3742 6.5691 7.0965 7.5454 7.6432 7.7679 8.1780 8.4723 9.0339 9.4571 9.5671 9.6864 10.1185 10.7774 12.1029 13.0387 14.0874 15.0666 20.0645 20.7973 22.1975 22.5965 22.7534 23.1068 23.2492 23.4867 23.9588 24.3280 24.4138 24.4738 24.7890 25.4581 25.5513 25.9336 26.0627 26.2598 26.3871 26.8965 27.1797 27.5698 27.8395 28.0080 28.5144 29.0311 29.3602 29.6071 29.8835 29.9537 30.6890 31.0029 31.1480 31.2516 31.5689 31.7585 32.0316 32.2245 32.5184 32.9639 33.1623 33.4342 33.8939 34.1059 34.3983 34.8365 35.0101 35.1374 35.5006 35.7125 36.3623 36.6041 37.2814 37.4578 37.9274 37.9375 38.8428 40.4585 40.7334 41.1164 41.3888 42.4872 44.9067 46.0143 46.1925 46.5893 46.7076 47.1643 47.4351 47.5326 47.6533 47.6599 47.8049 47.9036 47.9416 48.0413 48.0962 48.1281 48.2307 48.3166 48.3301 48.4316 48.5368 48.7263 48.7676 48.9594 49.1088 49.4316 49.7076 50.0201 50.1550 50.3673 50.8536 51.3688 51.5804 52.1010 52.7993 52.8729 53.3241 53.4338 53.6938 54.6034 54.8538 56.8115 63.3701 64.5286 66.2090 66.2685 67.2863 67.6976 68.0411 68.2934 68.7584 69.2520 69.4903 71.4837 72.5815 72.8150 73.1795 73.3842 74.1355 74.2750 74.5995 75.9719 76.4105 77.8587 78.4723 83.5792 87.2338 88.8439 89.1527 270.9759 687.3300 688.9671 690.8517 692.4188 693.4108 694.0052 695.3712 695.5615 697.8819 889.1579 890.6700 898.5377 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.713456 -0.376549 -0.424039 -0.425430 -0.729674 0.445261 0.457701 0.435227 -0.886934 0.490482 -0.882936 0.484028 0.461255 0.442775 -0.841335 0.457977 -0.891373 0.455531 0.455989 -0.891501 0.473146 0.436525 -0.876249 0.436432 0.469924 -0.891321 0.484941 0.494236 -0.880030 0.443755 0.458731 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2865 9.3765 9.4240 9.4254 8.7297 0.5547 0.5423 0.5648 8.8869 0.5095 8.8829 0.5160 0.5387 0.5572 8.8413 0.5420 8.8914 0.5445 0.5440 8.8915 0.5269 0.5635 8.8762 0.5636 0.5301 8.8913 0.5151 0.5058 8.8800 0.5562 0.5413 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7135 -0.3765 -0.4240 -0.4254 -0.7297 0.4453 0.4577 0.4352 -0.8869 0.4905 -0.8829 0.4840 0.4613 0.4428 -0.8413 0.4580 -0.8914 0.4555 0.4560 -0.8915 0.4731 0.4365 -0.8762 0.4364 0.4699 -0.8913 0.4849 0.4942 -0.8800 0.4438 0.4587 3.6267 1.0327 0.9904 0.9824 1.9044 0.7798 0.8118 0.7934 1.6852 0.7866 1.6890 0.7883 0.8017 0.8062 1.7036 0.7977 1.6769 0.8119 0.8124 1.6785 0.8029 0.7914 1.6725 0.7926 0.7954 1.6894 0.7925 0.7820 1.6786 0.8025 0.8137 3.6267 1.0327 0.9904 0.9824 1.9044 0.7798 0.8118 0.7934 1.6852 0.7866 1.6890 0.7883 0.8017 0.8062 1.7036 0.7977 1.6769 0.8119 0.8124 1.6785 0.8029 0.7914 1.6725 0.7926 0.7954 1.6894 0.7925 0.7820 1.6786 0.8025 0.8137 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9929 0.7922 0.7867 0.9510 0.1071 0.7681 0.1448 0.6800 0.1296 0.7916 0.2432 0.7095 0.5428 0.6377 0.7520 0.2442 0.7255 0.1447 0.6921 0.6866 0.2489 0.1178 0.1226 0.5980 0.7889 0.2025 0.7912 0.6789 0.5421 0.5357 0.7561 0.6705 0 1 0 2 0 3 0 4 3 24 4 5 4 11 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 14 15 14 30 16 17 16 18 16 26 17 22 18 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013397621 -1010.463085124616 -3.78091 4.31037 0.52947 15.93335 -15.85029 0.08306 -2.86027 1.99505 -0.86522 1.01776 2.58695 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3078,-1.9232,.0919;1.2469,-2.9137,.2989;.1131,-1.2344,1.3366;.827,-.9549,-.8266;-.9379,-2.4061,-.4289;-1.1538,-3.28,-.1005;-.385,1.7868,1.6296;3.1901,-1.6604,2.276;-1.142,1.2267,1.8976;-2.1188,1.3547,.7674;-2.8186,-.7285,-1.3062;-2.2149,-1.4021,-.9103;-.7964,.3225,1.8802;-2.4286,-.5528,-2.171;2.7358,-.8505,2.5195;1.8018,-1.0611,2.4012;-.8753,2.6114,-1.5175;-.6154,1.9137,-2.1472;-.1405,2.7054,-.8804;.8982,2.6203,.6445;1.675,1.99,.5771;1.247,3.4525,.9707;-.4599,.2331,-2.9025;-.0453,.0464,-3.7468;.0251,-.2848,-2.2376;-2.6374,1.4794,-.1173;-1.993,2.0152,-.7274;-2.7725,.5533,-.5648;2.844,.9084,.4174;2.5156,.292,-.245;2.9225,.3588,1.2263; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.9181942632 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 2.066e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3078,-1.9232,.0919;1.2469,-2.9137,.2989;.1131,-1.2344,1.3366;.827,-.9549,-.8266;-.9379,-2.4061,-.4289;-1.1538,-3.28,-.1005;-.385,1.7868,1.6296;3.1901,-1.6604,2.276;-1.142,1.2267,1.8976;-2.1188,1.3547,.7674;-2.8186,-.7285,-1.3062;-2.2149,-1.4021,-.9103;-.7964,.3225,1.8802;-2.4286,-.5528,-2.171;2.7358,-.8505,2.5195;1.8018,-1.0611,2.4012;-.8753,2.6114,-1.5175;-.6154,1.9137,-2.1472;-.1405,2.7054,-.8804;.8982,2.6203,.6445;1.675,1.99,.5771;1.247,3.4525,.9707;-.4599,.2331,-2.9025;-.0453,.0464,-3.7468;.0251,-.2848,-2.2376;-2.6374,1.4794,-.1173;-1.993,2.0152,-.7274;-2.7725,.5533,-.5648;2.844,.9084,.4174;2.5156,.292,-.245;2.9225,.3588,1.2263; -1010.56299190 1100.91819426 -2111.48118616 -3594.26196583 1482.78077966 -2014.97655063 1004.41355873 2.00612241 61.000124486575 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3177,-1.9149,.0761;1.2524,-2.9081,.2894;.129,-1.213,1.3144;.8394,-.9554,-.852;-.9308,-2.3979,-.4373;-1.1386,-3.2769,-.1155;-.3934,1.7951,1.6367;3.2024,-1.66,2.305;-1.1505,1.2358,1.9055;-2.1265,1.3624,.7684;-2.8241,-.7275,-1.2992;-2.2157,-1.3981,-.9051;-.8037,.3326,1.8878;-2.4382,-.5526,-2.1669;2.7406,-.8518,2.5403;1.8089,-1.0659,2.4091;-.8721,2.6029,-1.5171;-.6162,1.9041,-2.1476;-.1369,2.6955,-.8802;.8979,2.6133,.6453;1.673,1.9821,.5759;1.2512,3.4465,.9639;-.4741,.2262,-2.9082;-.0659,.0456,-3.7568;.0218,-.2888,-2.2492;-2.6399,1.4845,-.1182;-1.9903,2.0158,-.7285;-2.7762,.5567,-.5623;2.8408,.8982,.4269;2.5108,.28,-.2327;2.9221,.3516,1.2373; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.7579560641 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 2.070e-02 Time for diagonalization 0.015 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 0.027 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 4 211.8008096 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3181,-1.9158,.0763;1.2522,-2.9094,.2894;.128,-1.2145,1.3149;.8413,-.9562,-.8501;-.93,-2.3979,-.4385;-1.1389,-3.2764,-.1167;-.3925,1.7938,1.6362;3.1974,-1.6588,2.3023;-1.1501,1.2352,1.9049;-2.1266,1.3635,.7695;-2.8241,-.7274,-1.2976;-2.2141,-1.3977,-.9049;-.8044,.3316,1.8866;-2.4401,-.5524,-2.1659;2.737,-.8501,2.5389;1.8053,-1.0637,2.4086;-.872,2.603,-1.5161;-.6163,1.9043,-2.1467;-.1367,2.6946,-.879;.8975,2.6132,.6459;1.6728,1.9819,.5761;1.2515,3.4468,.9627;-.4704,.2271,-2.9075;-.0643,.0439,-3.7564;.0222,-.2913,-2.249;-2.6407,1.4851,-.1171;-1.9913,2.0157,-.7278;-2.7762,.5568,-.5603;2.842,.8997,.426;2.5143,.282,-.2353;2.9238,.3516,1.2354; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.8160729370 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 0.014 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 0.025 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3181,-1.9158,.0763;1.2522,-2.9094,.2894;.128,-1.2145,1.3149;.8413,-.9562,-.8501;-.93,-2.3979,-.4385;-1.1389,-3.2764,-.1167;-.3925,1.7938,1.6362;3.1974,-1.6588,2.3023;-1.1501,1.2352,1.9049;-2.1266,1.3635,.7695;-2.8241,-.7274,-1.2976;-2.2141,-1.3977,-.9049;-.8044,.3316,1.8866;-2.4401,-.5524,-2.1659;2.737,-.8501,2.5389;1.8053,-1.0637,2.4086;-.872,2.603,-1.5161;-.6163,1.9043,-2.1467;-.1367,2.6946,-.879;.8975,2.6132,.6459;1.6728,1.9819,.5761;1.2515,3.4468,.9627;-.4704,.2271,-2.9075;-.0643,.0439,-3.7564;.0222,-.2913,-2.249;-2.6407,1.4851,-.1171;-1.9913,2.0157,-.7278;-2.7762,.5568,-.5603;2.842,.8997,.426;2.5143,.282,-.2353;2.9238,.3516,1.2354; -1010.56288876 1100.81607294 -2111.37896170 -3594.07469681 1482.69573511 -2014.97575538 1004.41286662 2.00612300 61.000139920507 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-10.9758 -10.9495 -10.7761 -10.5955 -10.5677 -10.5321 -10.3616 -10.2584 -10.0454 2.1865 2.9778 3.3989 3.8931 4.3542 4.8154 4.9913 5.4767 6.3616 6.5943 7.0879 7.5382 7.6252 7.7685 8.1808 8.4682 9.0399 9.4559 9.5828 9.6998 10.1303 10.7811 12.0968 13.0635 14.0931 15.0796 20.0604 20.7963 22.2255 22.6090 22.7681 23.1225 23.2584 23.4837 23.9542 24.3305 24.4077 24.4953 24.7722 25.4301 25.5457 25.9459 26.0792 26.2628 26.3909 26.9173 27.1791 27.5667 27.8384 28.0021 28.5139 29.0451 29.3678 29.6059 29.8670 29.9528 30.6970 31.0091 31.1423 31.2357 31.5625 31.7403 32.0486 32.2133 32.5327 32.9670 33.1352 33.4350 33.9060 34.1182 34.4125 34.8496 35.0231 35.1760 35.4707 35.7116 36.3500 36.5794 37.2643 37.4905 37.9288 37.9400 38.7810 40.4305 40.7784 41.1253 41.4174 42.4739 44.9109 45.9812 46.1742 46.5912 46.7003 47.1636 47.4379 47.5370 47.6544 47.6691 47.8103 47.9072 47.9499 48.0453 48.1015 48.1324 48.2319 48.3200 48.3420 48.4352 48.5577 48.7351 48.7657 48.9703 49.1183 49.4328 49.7159 50.0630 50.1393 50.3556 50.8602 51.3610 51.5838 52.0777 52.7781 52.8678 53.3337 53.4302 53.6745 54.6102 54.8545 56.8049 63.3636 64.5170 66.1514 66.2202 67.2815 67.6777 68.0477 68.3169 68.7052 69.2959 69.5018 71.4810 72.5604 72.7835 73.1903 73.3968 74.1048 74.2193 74.6598 75.9707 76.4790 77.7948 78.5085 83.5631 87.2234 88.8440 89.1425 270.9517 687.3191 688.9828 690.8665 692.4328 693.3863 694.0085 695.3985 695.5494 697.8767 889.1515 890.6550 898.5281 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.714249 -0.376485 -0.424270 -0.426288 -0.729998 0.445383 0.457847 0.434600 -0.885545 0.490140 -0.882557 0.483946 0.460206 0.442607 -0.840590 0.457520 -0.891976 0.455967 0.456266 -0.891554 0.473441 0.436392 -0.877014 0.436390 0.470936 -0.891264 0.485184 0.494124 -0.880916 0.445079 0.458182 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2858 9.3765 9.4243 9.4263 8.7300 0.5546 0.5422 0.5654 8.8855 0.5099 8.8826 0.5161 0.5398 0.5574 8.8406 0.5425 8.8920 0.5440 0.5437 8.8916 0.5266 0.5636 8.8770 0.5636 0.5291 8.8913 0.5148 0.5059 8.8809 0.5549 0.5418 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7142 -0.3765 -0.4243 -0.4263 -0.7300 0.4454 0.4578 0.4346 -0.8855 0.4901 -0.8826 0.4839 0.4602 0.4426 -0.8406 0.4575 -0.8920 0.4560 0.4563 -0.8916 0.4734 0.4364 -0.8770 0.4364 0.4709 -0.8913 0.4852 0.4941 -0.8809 0.4451 0.4582 3.6256 1.0330 0.9894 0.9815 1.9042 0.7798 0.8114 0.7937 1.6867 0.7873 1.6895 0.7883 0.8020 0.8063 1.7036 0.7978 1.6763 0.8118 0.8123 1.6785 0.8027 0.7915 1.6721 0.7927 0.7945 1.6894 0.7920 0.7821 1.6779 0.8018 0.8143 3.6256 1.0330 0.9894 0.9815 1.9042 0.7798 0.8114 0.7937 1.6867 0.7873 1.6895 0.7883 0.8020 0.8063 1.7036 0.7978 1.6763 0.8118 0.8123 1.6785 0.8027 0.7915 1.6721 0.7927 0.7945 1.6894 0.7920 0.7821 1.6779 0.8018 0.8143 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9934 0.7951 0.7835 0.9507 0.1078 0.7681 0.1448 0.6809 0.1285 0.7923 0.2416 0.7127 0.5451 0.6377 0.7522 0.2444 0.7265 0.1444 0.6908 0.6855 0.2505 0.1188 0.1236 0.5979 0.7890 0.2023 0.7912 0.6773 0.5400 0.5355 0.7538 0.6713 0 1 0 2 0 3 0 4 3 24 4 5 4 11 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 14 15 14 30 16 17 16 18 16 26 17 22 18 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013388101 -1010.462951355812 -3.90458 4.42410 0.51952 15.82620 -15.76160 0.06460 -2.66967 1.80470 -0.86497 1.01106 2.56992 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3191,-1.9166,.0758;1.252,-2.9109,.2895;.1263,-1.2159,1.3147;.8445,-.9573,-.8484;-.9286,-2.3977,-.4409;-1.1383,-3.2762,-.1203;-.3917,1.7932,1.636;3.1904,-1.6582,2.301;-1.1497,1.2349,1.9046;-2.1266,1.3632,.7712;-2.8238,-.7271,-1.2947;-2.2117,-1.3964,-.9035;-.8048,.331,1.8858;-2.4424,-.5521,-2.1639;2.7324,-.848,2.5373;1.8003,-1.059,2.4055;-.8716,2.6013,-1.5151;-.6155,1.9021,-2.1448;-.1366,2.6926,-.8775;.8979,2.6118,.646;1.6738,1.9807,.5765;1.2518,3.4462,.9607;-.4692,.2252,-2.907;-.0642,.043,-3.7567;.0258,-.2923,-2.2497;-2.6418,1.4863,-.115;-1.9922,2.0161,-.7258;-2.7778,.5584,-.5586;2.8454,.9016,.4248;2.5193,.2842,-.2377;2.9225,.354,1.235; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.9004934199 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 0.020 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.9004934199 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 0.015 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 0.027 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 4 211.8008096 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