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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8431,-1.0801,.3033;.1414,-1.8187,-.4443;-2.0864,-1.6325,.0285;-.5124,-1.2458,1.6702;-.8505,.3144,-.0763;-.1081,.8244,.3169;2.889,-.4517,.8187;-2.5127,2.7452,.64;-.3541,-2.0474,-2.2929;-.9585,1.5268,3.1693;-1.7005,1.7394,2.5729;2.0824,1.7807,-1.7594;1.2544,1.54,-2.2265;-.8512,.5774,3.0537;1.7885,2.1333,-.9124;-2.7683,1.9216,1.0583;-2.2449,1.2451,.5794;2.6312,-.2716,1.7514;1.8979,-.8732,1.9126;-.8393,-1.9166,-3.1181;-1.7449,-1.8391,-2.8081;2.9577,-.6797,-.9167;2.7461,.2105,-1.2758;2.1327,-1.1674,-.9989;-.3768,.9757,-2.7351;-.388,.0982,-3.1418;-.6851,.792,-1.8272;1.0416,1.8683,1.1739;1.7019,1.1939,1.4482;.4527,1.9639,1.9445; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.9587225997 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 1.843e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.042 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-6.4612 -6.4106 5.5788 6.4502 6.7681 7.4855 7.8210 8.4837 8.9233 9.5515 9.7970 9.9983 10.8564 11.1190 11.2383 11.5850 11.8810 11.9159 12.3621 12.4754 12.6071 12.8751 14.7384 16.2987 16.8028 17.8999 18.6157 25.4119 25.8232 25.9495 26.0630 26.9850 27.1949 27.4651 27.8513 28.2386 28.4350 28.7739 28.9881 29.1188 29.2411 29.5605 29.5996 30.2612 30.3294 30.4958 30.8539 31.2900 31.4054 31.4977 31.8795 32.1485 32.3206 33.0043 33.2462 33.7082 33.8581 34.2936 34.4552 34.6285 34.9164 35.0540 35.1448 35.4143 35.7527 36.1791 36.3240 36.5837 36.9744 37.2474 37.5179 38.1585 38.5989 39.2773 39.7157 39.9315 40.3550 40.5512 40.9140 41.3857 41.6610 42.2401 42.7141 43.1476 43.8247 44.2564 45.0601 45.8943 48.3904 49.3607 49.8699 50.2972 50.6840 51.1232 51.1994 51.3355 51.4817 51.6285 51.6345 51.7404 51.7780 51.8535 51.8678 52.0277 52.0996 52.1480 52.2110 52.3172 52.3593 52.4083 52.5432 52.5897 52.6990 52.8246 53.0474 53.1103 53.4373 53.4395 53.9239 54.6167 55.1886 55.6824 56.4172 56.7152 57.1103 57.5806 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.7352854749 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 1.849e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.276 sec Total time needed 2.286 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8422,-1.0867,.3064;.1435,-1.8228,-.442;-2.0844,-1.6419,.0347;-.509,-1.251,1.6724;-.8539,.3086,-.0727;-.1112,.821,.3177;2.8924,-.4565,.8182;-2.5097,2.7516,.639;-.3562,-2.0485,-2.2883;-.9591,1.5366,3.1713;-1.7017,1.7454,2.5742;2.0813,1.7836,-1.759;1.2524,1.5448,-2.2249;-.8513,.5865,3.0609;1.7892,2.1311,-.9084;-2.769,1.9276,1.056;-2.2475,1.2486,.5781;2.6312,-.2761,1.7506;1.8981,-.8773,1.9095;-.8296,-1.9155,-3.1206;-1.7401,-1.8404,-2.8258;2.9581,-.6782,-.9211;2.7445,.2123,-1.2794;2.133,-1.1672,-1.0026;-.3815,.9777,-2.7341;-.3868,.0997,-3.1399;-.6904,.7914,-1.8276;1.0416,1.8658,1.173;1.6992,1.1895,1.4501;.452,1.9672,1.9429; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.2987692679 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 1.852e-02 Time for diagonalization 0.012 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 0.024 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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 0.7961 0.9780 0.8771 0.8914 0.6337 0.1291 0.1208 0.1683 0.6663 0.1631 0.8166 0.7221 0.7025 0.7750 0.1311 0.1339 0.6804 0.7634 0.1581 0.1498 0.6669 0.7790 0.1629 0.8010 0.6723 0.7648 0.7430 0.6928 0.6664 0.7007 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013436298 -1009.952135708862 7.20640 -7.97832 -0.77192 13.65818 -13.62116 0.03702 -3.59452 3.58379 -0.01074 0.77288 1.96452 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8429,-1.0902,.31;.1425,-1.8245,-.4409;-2.0841,-1.6478,.0396;-.5069,-1.2536,1.6754;-.8568,.305,-.0701;-.1136,.8172,.3186;2.8907,-.4561,.8165;-2.5059,2.7534,.636;-.3549,-2.046,-2.286;-.9591,1.5431,3.1717;-1.701,1.7518,2.5739;2.0792,1.7854,-1.756;1.2506,1.5472,-2.2226;-.8531,.5925,3.0643;1.7866,2.1315,-.9053;-2.7681,1.9318,1.055;-2.2488,1.2494,.5798;2.6302,-.2796,1.7493;1.8972,-.882,1.9064;-.8217,-1.915,-3.1223;-1.7353,-1.842,-2.8365;2.9583,-.6774,-.9238;2.7442,.2128,-1.2821;2.1339,-1.1669,-1.0058;-.3845,.9787,-2.7331;-.3847,.1002,-3.1382;-.6939,.7915,-1.827;1.0415,1.8632,1.1715;1.6995,1.1871,1.4477;.4539,1.9663,1.9424; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.0765589482 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 1.854e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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5.5724 6.4332 6.7640 7.4837 7.8141 8.4718 8.9142 9.5342 9.8069 9.9996 10.8345 11.1086 11.2438 11.5692 11.8624 11.9032 12.3502 12.4725 12.5952 12.8757 14.7221 16.3006 16.8072 17.9066 18.6222 25.4290 25.8311 25.9490 26.0866 26.9962 27.1990 27.4608 27.8454 28.2360 28.4391 28.7648 28.9824 29.1264 29.2500 29.5605 29.5947 30.2549 30.3429 30.5075 30.8454 31.2762 31.3875 31.4820 31.8725 32.1459 32.3133 33.0170 33.2439 33.7075 33.8604 34.2659 34.4425 34.6308 34.9211 35.0308 35.1437 35.3933 35.7659 36.1627 36.3251 36.5546 36.9764 37.2434 37.4951 38.1631 38.6048 39.2243 39.6895 39.9442 40.3474 40.5601 40.9222 41.3971 41.6249 42.2456 42.7041 43.1213 43.7972 44.2375 45.0419 45.8774 48.3851 49.3795 49.8785 50.3100 50.6955 51.1161 51.1996 51.3373 51.4830 51.6282 51.6384 51.7346 51.7720 51.8508 51.8703 52.0317 52.0867 52.1517 52.2200 52.3110 52.3594 52.4097 52.5463 52.5841 52.6920 52.8235 53.0516 53.1043 53.4315 53.4663 53.9263 54.6349 55.1704 55.6757 56.4322 56.7090 57.1274 57.5767 57.7336 58.8680 59.3012 59.7445 60.9053 66.8209 69.3539 69.8510 70.1212 70.4189 71.0050 71.0864 71.4591 71.8667 72.2496 72.8903 73.5588 74.7979 76.3274 76.5399 76.9933 77.0388 77.3205 77.6402 77.9096 78.3396 79.0451 88.6500 91.0243 92.2093 92.8824 274.0053 690.8524 692.6573 692.8629 695.0047 696.3756 696.5780 698.2557 698.7076 700.7364 893.7785 895.0218 902.7682 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.699881 -0.434345 -0.387327 -0.420598 -0.801128 0.454208 0.447103 0.404299 0.452214 -0.879620 0.435434 -0.892195 0.443477 0.428284 0.430741 -0.868385 0.467825 -0.882545 0.428055 -0.859704 0.421674 -0.891140 0.445969 0.424750 -0.901576 0.425017 0.448001 -0.918112 0.444085 0.435657 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3001 9.4343 9.3873 9.4206 8.8011 0.5458 0.5529 0.5957 0.5478 8.8796 0.5646 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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 0.7956 0.9787 0.8772 0.8918 0.6341 0.1291 0.1204 0.1679 0.6665 0.1629 0.8165 0.7213 0.7025 0.7754 0.1310 0.1340 0.6808 0.7629 0.1579 0.1495 0.6671 0.7788 0.1629 0.8014 0.6724 0.7651 0.7428 0.6934 0.6664 0.7008 0 1 0 2 0 3 0 4 4 5 4 16 4 26 5 27 6 17 6 21 7 15 8 19 9 10 9 13 9 29 10 15 11 12 11 14 11 22 12 24 15 16 17 18 17 28 19 20 21 22 21 23 24 25 24 26 27 28 27 29 -0.013430398 -1009.952142641012 7.20420 -7.97827 -0.77407 13.68653 -13.64816 0.03837 -3.62667 3.61098 -0.01569 0.77518 1.97035 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 28 29 B F F F O H H H H O H O H H H O 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8443,-1.094,.3135;.141,-1.8269,-.4394;-2.0846,-1.6541,.0455;-.5056,-1.2558,1.6785;-.8606,.3011,-.0671;-.1167,.8127,.3201;2.8894,-.4618,.8133;-2.5015,2.7551,.6315;-.3508,-2.0431,-2.2837;-.9587,1.5505,3.1722;-1.6993,1.7599,2.5731;2.0757,1.7883,-1.753;1.2469,1.5505,-2.2189;-.8545,.5997,3.0673;1.7838,2.1312,-.9009;-2.7658,1.9363,1.0543;-2.2496,1.2504,.5813;2.6295,-.2838,1.7455;1.8959,-.8856,1.9037;-.8112,-1.9138,-3.1237;-1.7276,-1.8438,-2.8462;2.9586,-.6768,-.9288;2.7437,.2157,-1.2804;2.134,-1.1654,-1.011;-.3875,.9791,-2.7311;-.3848,.101,-3.137;-.6979,.7907,-1.8256;1.0424,1.8601,1.1693;1.698,1.1827,1.4472;.4545,1.9667,1.9392; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1076.9152961053 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 1.856e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.8443,-1.094,.3135;.141,-1.8269,-.4394;-2.0846,-1.6541,.0455;-.5056,-1.2558,1.6785;-.8606,.3011,-.0671;-.1167,.8127,.3201;2.8894,-.4618,.8133;-2.5015,2.7551,.6315;-.3508,-2.0431,-2.2837;-.9587,1.5505,3.1722;-1.6993,1.7599,2.5731;2.0757,1.7883,-1.753;1.2469,1.5505,-2.2189;-.8545,.5997,3.0673;1.7838,2.1312,-.9009;-2.7658,1.9363,1.0543;-2.2496,1.2504,.5813;2.6295,-.2838,1.7455;1.8959,-.8856,1.9037;-.8112,-1.9138,-3.1237;-1.7276,-1.8438,-2.8462;2.9586,-.6768,-.9288;2.7437,.2157,-1.2804;2.134,-1.1654,-1.011;-.3875,.9791,-2.7311;-.3848,.101,-3.137;-.6979,.7907,-1.8256;1.0424,1.8601,1.1693;1.698,1.1827,1.4472;.4545,1.9667,1.9392; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1076.9152961053 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 1.856e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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