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:-1.248,-1.6175,-.5388;-2.5807,-1.7968,-.8857;-1.0662,-1.9527,.8269;-.4318,-2.4615,-1.3201;-.8335,-.2172,-.6875;-1.2071,.2671,-1.4492;1.0379,3.2071,1.5782;.6084,.8211,2.0376;1.6222,-2.4789,-.9969;1.8201,.5834,-.7014;1.8903,.7237,.2655;-1.5741,1.8778,-2.3464;-.7333,2.3549,-2.1553;.9079,.2395,-.7972;-2.2029,2.2513,-1.7261;1.5707,.724,2.0785;1.7027,-.2459,2.1733;.245,3.6044,1.2076;-.4306,2.9187,1.3389;2.4848,-2.2055,-.6618;2.4813,-1.2432,-.8017;.7492,3.0772,-1.5607;.5633,3.4074,-.6644;1.2911,2.2841,-1.4011;-1.2517,1.2436,1.4326;-1.8606,.7445,1.9801;-1.1308,.6904,.6102;1.6326,-2.0124,1.995;.6998,-2.1316,1.7785;2.0739,-2.1722,1.1367; 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 1072.5925225964 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 1.966e-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 0.017 sec Total time needed 0.029 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 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:-1.248,-1.6175,-.5388;-2.5807,-1.7968,-.8857;-1.0662,-1.9527,.8269;-.4318,-2.4615,-1.3201;-.8335,-.2172,-.6875;-1.2071,.2671,-1.4492;1.0379,3.2071,1.5782;.6084,.8211,2.0376;1.6222,-2.4789,-.9969;1.8201,.5834,-.7014;1.8903,.7237,.2655;-1.5741,1.8778,-2.3464;-.7333,2.3549,-2.1553;.9079,.2395,-.7972;-2.2029,2.2513,-1.7261;1.5707,.724,2.0785;1.7027,-.2459,2.1733;.245,3.6044,1.2076;-.4306,2.9187,1.3389;2.4848,-2.2055,-.6618;2.4813,-1.2432,-.8017;.7492,3.0772,-1.5607;.5633,3.4074,-.6644;1.2911,2.2841,-1.4011;-1.2517,1.2436,1.4326;-1.8606,.7445,1.9801;-1.1308,.6904,.6102;1.6326,-2.0124,1.995;.6998,-2.1316,1.7785;2.0739,-2.1722,1.1367; -1010.05246418 1072.59252260 -2082.64498678 -3554.28427067 1471.63928389 -2014.04619890 1003.99373471 2.00603463 61.000045119314 61.000045119314 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-6.5217 -6.4270 5.3765 6.8095 6.8700 7.1022 8.3391 8.8001 9.1805 9.3520 10.0197 10.5283 10.8132 10.9988 11.4423 11.7071 11.8177 12.0058 12.0987 12.3685 12.5319 12.6757 14.9088 15.8854 16.8075 17.8952 18.7000 25.3032 25.4515 25.6845 26.1952 26.8183 27.1613 27.2351 27.4901 27.8913 28.3061 28.7497 28.9013 29.0374 29.2758 29.8111 30.0412 30.2261 30.3465 30.7449 31.1986 31.3470 31.6246 32.1091 32.3088 32.4374 32.8421 33.5738 33.5916 34.0497 34.2607 34.3161 34.7398 34.8006 35.2794 35.3036 35.7487 36.2241 36.3557 36.5657 36.7394 36.9369 37.2274 37.7078 37.7827 38.3142 38.6541 38.9908 39.2373 39.5911 40.2685 40.6029 40.9761 41.1723 41.2399 41.6783 42.5773 42.9003 43.9383 44.0882 45.2995 46.4269 48.8461 49.7112 49.7201 50.4235 50.8839 51.1007 51.2423 51.3456 51.4113 51.4530 51.5222 51.5504 51.6089 51.6603 51.9065 52.0269 52.0538 52.1009 52.1385 52.2062 52.3054 52.3655 52.5832 52.6144 52.6989 53.0233 53.1472 53.3633 53.6288 54.1362 54.4573 54.8297 55.4062 55.8437 56.3657 56.7821 57.1778 57.6475 58.0573 58.5067 58.9621 60.1033 60.2118 65.7768 68.9716 69.4881 69.7757 70.3372 71.0073 71.2630 71.9993 72.2841 72.5185 72.6475 73.5236 74.7536 76.3525 76.5288 77.1338 77.3115 77.5110 77.9048 78.1675 78.6299 79.8625 87.8236 91.5699 92.5785 92.6982 274.4193 691.1726 692.2511 693.7175 695.7147 696.5870 697.0300 698.0479 698.9845 700.4687 893.7947 894.7826 902.8184 -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 0.714359 -0.388659 -0.424010 -0.408755 -0.810169 0.469770 0.424890 0.417016 0.440907 -0.912551 0.430909 -0.868301 0.446077 0.452453 0.401446 -0.913352 0.446009 -0.870120 0.449529 -0.885319 0.436511 -0.902975 0.430027 0.437994 -0.900142 0.424978 0.482794 -0.898018 0.438312 0.438391 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 4.2856 9.3887 9.4240 9.4088 8.8102 0.5302 0.5751 0.5830 0.5591 8.9126 0.5691 8.8683 0.5539 0.5475 0.5986 8.9134 0.5540 8.8701 0.5505 8.8853 0.5635 8.9030 0.5700 0.5620 8.9001 0.5750 0.5172 8.8980 0.5617 0.5616 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7144 -0.3887 -0.4240 -0.4088 -0.8102 0.4698 0.4249 0.4170 0.4409 -0.9126 0.4309 -0.8683 0.4461 0.4525 0.4014 -0.9134 0.4460 -0.8701 0.4495 -0.8853 0.4365 -0.9030 0.4300 0.4380 -0.9001 0.4250 0.4828 -0.8980 0.4383 0.4384 3.6474 1.0172 0.9757 1.0002 1.8469 0.7970 0.8088 0.8439 0.8139 1.6591 0.8435 1.6451 0.8290 0.8164 0.8187 1.6213 0.8305 1.6576 0.8155 1.6536 0.8287 1.6373 0.8372 0.8286 1.6514 0.8027 0.7933 1.6437 0.8184 0.8340 3.6474 1.0172 0.9757 1.0002 1.8469 0.7970 0.8088 0.8439 0.8139 1.6591 0.8435 1.6451 0.8290 0.8164 0.8187 1.6213 0.8305 1.6576 0.8155 1.6536 0.8287 1.6373 0.8372 0.8286 1.6514 0.8027 0.7933 1.6437 0.8184 0.8340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.8618 0.8991 0.8213 0.6534 0.1294 0.1811 0.1333 0.7906 0.7328 0.1038 0.7460 0.6895 0.6745 0.1131 0.1187 0.1512 0.6658 0.8165 0.1635 0.6720 0.1581 0.7107 0.1224 0.1026 0.7161 0.1440 0.7147 0.7093 0.7967 0.5982 0.7427 0.6923 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013660355 -1009.955246330088 11.99085 -12.79026 -0.79941 18.92372 -18.17398 0.74974 5.35483 -4.38281 0.97202 1.46492 3.72353 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:-1.249,-1.6176,-.5369;-2.5826,-1.7958,-.8815;-1.0665,-1.9505,.8291;-.4345,-2.4634,-1.3181;-.8335,-.2179,-.6888;-1.207,.2649,-1.4513;1.0379,3.2067,1.5811;.608,.8206,2.0381;1.6229,-2.4799,-.9922;1.8197,.5847,-.7005;1.8864,.7273,.2663;-1.5712,1.8752,-2.3474;-.7354,2.3608,-2.1572;.9097,.2359,-.7978;-2.207,2.2512,-1.7362;1.5705,.7216,2.0793;1.7015,-.2486,2.1703;.2455,3.6003,1.2057;-.4314,2.9182,1.3484;2.488,-2.2033,-.6655;2.4779,-1.2406,-.8004;.7486,3.0759,-1.5609;.57,3.4118,-.6657;1.2946,2.2857,-1.4008;-1.2537,1.2444,1.4307;-1.8599,.7453,1.9801;-1.1333,.6908,.6093;1.637,-2.0159,1.9942;.7031,-2.1335,1.7811;2.0738,-2.1695,1.1327; 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 1072.5581253086 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 1.966e-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 0.014 sec Total time needed 0.025 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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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:-1.2496,-1.6171,-.5351;-2.5836,-1.7954,-.8787;-1.0665,-1.9492,.8309;-.4354,-2.4636,-1.316;-.8337,-.2177,-.6882;-1.2066,.2649,-1.4512;1.0385,3.2038,1.5821;.607,.8189,2.0377;1.6234,-2.4789,-.9944;1.8202,.5841,-.6999;1.8855,.727,.2668;-1.5697,1.8755,-2.3513;-.7324,2.3569,-2.1576;.9086,.2403,-.7991;-2.2063,2.2518,-1.7413;1.5696,.7209,2.0793;1.7019,-.2492,2.1704;.2465,3.6014,1.2103;-.4305,2.9175,1.3439;2.4869,-2.2015,-.6647;2.4779,-1.2392,-.8022;.7499,3.0783,-1.5603;.5663,3.4099,-.6646;1.2918,2.2852,-1.401;-1.2543,1.245,1.4318;-1.8603,.7448,1.9803;-1.1342,.6937,.609;1.6388,-2.016,1.9939;.705,-2.1366,1.7817;2.0755,-2.1708,1.1327; 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 1072.4576727500 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 1.971e-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 0.024 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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0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9828 0.8624 0.8992 0.8218 0.6538 0.1294 0.1807 0.1327 0.7907 0.7331 0.1036 0.7465 0.6892 0.6746 0.1137 0.1185 0.1516 0.6660 0.8165 0.1632 0.6717 0.1584 0.7106 0.1218 0.1026 0.7153 0.1446 0.7151 0.7094 0.7965 0.5988 0.7435 0.6918 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013653832 -1009.955231860713 11.99476 -12.80677 -0.81201 18.92414 -18.16450 0.75964 5.31226 -4.34567 0.96659 1.47333 3.74491 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:-1.2501,-1.6161,-.5329;-2.5843,-1.7955,-.8753;-1.0656,-1.9472,.8332;-.436,-2.4628,-1.3136;-.835,-.2167,-.6877;-1.2076,.265,-1.4513;1.0395,3.2022,1.5844;.6044,.8157,2.0375;1.6222,-2.4755,-.9984;1.8181,.5863,-.7012;1.8898,.721,.2664;-1.5677,1.8745,-2.3576;-.7303,2.3541,-2.1602;.9074,.2389,-.7966;-2.2066,2.2514,-1.7502;1.5671,.7199,2.0768;1.7019,-.2496,2.1714;.2479,3.601,1.2129;-.4297,2.9172,1.3447;2.4846,-2.1996,-.6647;2.478,-1.2369,-.8015;.7495,3.0796,-1.5596;.5647,3.4101,-.6637;1.2933,2.2879,-1.4006;-1.2566,1.2467,1.4327;-1.8612,.7456,1.9824;-1.1359,.6946,.6107;1.6412,-2.0163,1.9935;.7079,-2.1394,1.7811;2.0791,-2.1713,1.1326; 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 1072.4812517118 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 1.970e-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 0.019 sec Total time needed 0.029 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 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:-1.2501,-1.6161,-.5329;-2.5843,-1.7955,-.8753;-1.0656,-1.9472,.8332;-.436,-2.4628,-1.3136;-.835,-.2167,-.6877;-1.2076,.265,-1.4513;1.0395,3.2022,1.5844;.6044,.8157,2.0375;1.6222,-2.4755,-.9984;1.8181,.5863,-.7012;1.8898,.721,.2664;-1.5677,1.8745,-2.3576;-.7303,2.3541,-2.1602;.9074,.2389,-.7966;-2.2066,2.2514,-1.7502;1.5671,.7199,2.0768;1.7019,-.2496,2.1714;.2479,3.601,1.2129;-.4297,2.9172,1.3447;2.4846,-2.1996,-.6647;2.478,-1.2369,-.8015;.7495,3.0796,-1.5596;.5647,3.4101,-.6637;1.2933,2.2879,-1.4006;-1.2566,1.2467,1.4327;-1.8612,.7456,1.9824;-1.1359,.6946,.6107;1.6412,-2.0163,1.9935;.7079,-2.1394,1.7811;2.0791,-2.1713,1.1326; -1010.05238378 1072.48125171 -2082.53363550 -3554.07934385 1471.54570836 -2014.04863695 1003.99625317 2.00603203 61.000043314814 61.000043314814 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-6.5154 -6.4300 5.3894 6.8103 6.8731 7.1093 8.3375 8.8013 9.1757 9.3536 10.0252 10.5312 10.8209 10.9999 11.4522 11.7137 11.8241 12.0109 12.0995 12.3707 12.5326 12.6794 14.9098 15.8934 16.8118 17.8918 18.7050 25.3048 25.4677 25.6911 26.1994 26.8248 27.1829 27.2348 27.4915 27.8945 28.3057 28.7484 28.9119 29.0486 29.2798 29.8126 30.0423 30.2286 30.3447 30.7425 31.1811 31.3478 31.6252 32.1156 32.3050 32.4501 32.8453 33.5784 33.5962 34.0529 34.2664 34.3142 34.7452 34.7948 35.2882 35.3146 35.7490 36.2282 36.3611 36.5701 36.7452 36.9447 37.2360 37.6958 37.7844 38.3148 38.6548 38.9925 39.2344 39.5972 40.2702 40.5995 40.9798 41.1590 41.2417 41.6705 42.5791 42.9012 43.9418 44.0969 45.3053 46.4080 48.8532 49.7111 49.7332 50.4291 50.8891 51.1074 51.2436 51.3495 51.4147 51.4511 51.5217 51.5646 51.6230 51.6675 51.9098 52.0272 52.0572 52.1040 52.1368 52.2111 52.3110 52.3620 52.5843 52.6150 52.6962 53.0176 53.1471 53.3688 53.6174 54.1418 54.4662 54.8344 55.4015 55.8518 56.3706 56.7836 57.1926 57.6450 58.0569 58.5006 58.9548 60.1155 60.2198 65.7831 68.9809 69.5061 69.7850 70.3426 71.0136 71.2590 71.9932 72.2837 72.5204 72.6487 73.5282 74.7667 76.3667 76.5405 77.1317 77.3106 77.5057 77.9191 78.1764 78.6416 79.8334 87.8249 91.5696 92.5788 92.6981 274.4179 691.1686 692.2562 693.7111 695.7158 696.5945 697.0331 698.0421 698.9868 700.4520 893.8034 894.7845 902.8229 -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 0.713891 -0.388962 -0.424054 -0.408973 -0.809875 0.469696 0.424758 0.416975 0.440831 -0.912734 0.431184 -0.868583 0.446214 0.452562 0.401526 -0.913165 0.445999 -0.870538 0.449619 -0.885340 0.436556 -0.903078 0.430195 0.438351 -0.899845 0.425030 0.482907 -0.897696 0.438078 0.438472 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 4.2861 9.3890 9.4241 9.4090 8.8099 0.5303 0.5752 0.5830 0.5592 8.9127 0.5688 8.8686 0.5538 0.5474 0.5985 8.9132 0.5540 8.8705 0.5504 8.8853 0.5634 8.9031 0.5698 0.5616 8.8998 0.5750 0.5171 8.8977 0.5619 0.5615 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7139 -0.3890 -0.4241 -0.4090 -0.8099 0.4697 0.4248 0.4170 0.4408 -0.9127 0.4312 -0.8686 0.4462 0.4526 0.4015 -0.9132 0.4460 -0.8705 0.4496 -0.8853 0.4366 -0.9031 0.4302 0.4384 -0.8998 0.4250 0.4829 -0.8977 0.4381 0.4385 3.6482 1.0168 0.9755 0.9999 1.8472 0.7969 0.8089 0.8439 0.8139 1.6593 0.8432 1.6444 0.8289 0.8164 0.8185 1.6215 0.8305 1.6569 0.8154 1.6537 0.8289 1.6372 0.8370 0.8282 1.6517 0.8027 0.7934 1.6440 0.8183 0.8340 3.6482 1.0168 0.9755 0.9999 1.8472 0.7969 0.8089 0.8439 0.8139 1.6593 0.8432 1.6444 0.8289 0.8164 0.8185 1.6215 0.8305 1.6569 0.8154 1.6537 0.8289 1.6372 0.8370 0.8282 1.6517 0.8027 0.7934 1.6440 0.8183 0.8340 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9828 0.8625 0.8990 0.8218 0.6540 0.1294 0.1805 0.1327 0.7907 0.7330 0.1036 0.7462 0.6891 0.6745 0.1140 0.1182 0.1513 0.6660 0.8165 0.1632 0.6718 0.1583 0.7106 0.1216 0.1026 0.7153 0.1445 0.7153 0.7094 0.7966 0.5990 0.7435 0.6917 0 1 0 2 0 3 0 4 4 5 4 13 4 26 5 11 6 17 7 15 7 24 8 19 9 10 9 13 9 20 9 23 10 15 11 12 11 14 12 21 15 16 16 27 17 18 17 22 18 24 19 20 19 29 21 22 21 23 24 25 24 26 27 28 27 29 -0.013651213 -1009.955227558408 12.00590 -12.80703 -0.80113 18.90494 -18.15866 0.74629 5.29447 -4.32389 0.97058 1.46314 3.71900 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:-1.2503,-1.6153,-.5306;-2.5847,-1.7954,-.8719;-1.0647,-1.9455,.8355;-.4366,-2.4622,-1.3114;-.8357,-.2159,-.6868;-1.2078,.2646,-1.4513;1.0404,3.2005,1.5852;.6044,.8139,2.0362;1.6211,-2.474,-.9981;1.8182,.5848,-.7004;1.8865,.7254,.2666;-1.5649,1.8726,-2.3628;-.7294,2.3547,-2.1632;.906,.2416,-.7973;-2.2078,2.2506,-1.7603;1.5669,.7174,2.0772;1.7013,-.2522,2.1717;.2487,3.6001,1.2147;-.4294,2.9171,1.3478;2.4842,-2.1983,-.6663;2.4773,-1.2354,-.8028;.7498,3.0793,-1.5588;.5654,3.4104,-.663;1.2938,2.2879,-1.3993;-1.2582,1.2476,1.4341;-1.8628,.7461,1.9836;-1.1375,.6961,.6118;1.6443,-2.0189,1.9929;.7108,-2.1411,1.7818;2.0809,-2.1717,1.1308; 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 1072.4361072409 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 1.971e-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 0.027 sec Total time needed 0.038 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 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:-1.2503,-1.6153,-.5306;-2.5847,-1.7954,-.8719;-1.0647,-1.9455,.8355;-.4366,-2.4622,-1.3114;-.8357,-.2159,-.6868;-1.2078,.2646,-1.4513;1.0404,3.2005,1.5852;.6044,.8139,2.0362;1.6211,-2.474,-.9981;1.8182,.5848,-.7004;1.8865,.7254,.2666;-1.5649,1.8726,-2.3628;-.7294,2.3547,-2.1632;.906,.2416,-.7973;-2.2078,2.2506,-1.7603;1.5669,.7174,2.0772;1.7013,-.2522,2.1717;.2487,3.6001,1.2147;-.4294,2.9171,1.3478;2.4842,-2.1983,-.6663;2.4773,-1.2354,-.8028;.7498,3.0793,-1.5588;.5654,3.4104,-.663;1.2938,2.2879,-1.3993;-1.2582,1.2476,1.4341;-1.8628,.7461,1.9836;-1.1375,.6961,.6118;1.6443,-2.0189,1.9929;.7108,-2.1411,1.7818;2.0809,-2.1717,1.1308; -1010.05237758 1072.43610724 -2082.48848482 -3553.99166383 1471.50317901 -2014.04826649 1003.99588891 2.00603238 61.000042219782 61.000042219782 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58.0607 58.5066 58.9538 60.1195 60.2169 65.7863 68.9867 69.5058 69.7873 70.3542 71.0144 71.2683 71.9894 72.2732 72.5191 72.6400 73.5271 74.7690 76.3603 76.5475 77.1201 77.3145 77.5071 77.9168 78.1739 78.6363 79.8179 87.8292 91.5692 92.5789 92.7008 274.4190 691.1649 692.2533 693.7107 695.7172 696.5964 697.0326 698.0305 698.9984 700.4413 893.8074 894.7841 902.8227 -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 0.713824 -0.389033 -0.424035 -0.408954 -0.809779 0.469659 0.424682 0.416896 0.440776 -0.912624 0.431141 -0.868537 0.446251 0.452506 0.401516 -0.913138 0.446041 -0.870556 0.449665 -0.885603 0.436885 -0.902971 0.430201 0.438154 -0.899754 0.425066 0.482851 -0.897642 0.437974 0.438539 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 4.2862 9.3890 9.4240 9.4090 8.8098 0.5303 0.5753 0.5831 0.5592 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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:-1.2503,-1.6153,-.5306;-2.5847,-1.7954,-.8719;-1.0647,-1.9455,.8355;-.4366,-2.4622,-1.3114;-.8357,-.2159,-.6868;-1.2078,.2646,-1.4513;1.0404,3.2005,1.5852;.6044,.8139,2.0362;1.6211,-2.474,-.9981;1.8182,.5848,-.7004;1.8865,.7254,.2666;-1.5649,1.8726,-2.3628;-.7294,2.3547,-2.1632;.906,.2416,-.7973;-2.2078,2.2506,-1.7603;1.5669,.7174,2.0772;1.7013,-.2522,2.1717;.2487,3.6001,1.2147;-.4294,2.9171,1.3478;2.4842,-2.1983,-.6663;2.4773,-1.2354,-.8028;.7498,3.0793,-1.5588;.5654,3.4104,-.663;1.2938,2.2879,-1.3993;-1.2582,1.2476,1.4341;-1.8628,.7461,1.9836;-1.1375,.6961,.6118;1.6443,-2.0189,1.9929;.7108,-2.1411,1.7818;2.0809,-2.1717,1.1308; 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 1072.4361072409 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 1.971e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.046 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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