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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3847,-2.1361,-.7222;-.6537,-3.1961,-1.5277;-1.3126,-2.0281,.3152;.9249,-2.2445,-.1879;-.4356,-.846,-1.5105;-1.1904,-.1337,-1.305;.421,-.3522,-1.6798;-2.4931,1.8796,2.224;2.3418,.6627,1.0905;2.4541,-1.4379,2.4337;1.5954,.7236,-1.8616;1.9897,.9699,-.9717;-2.0481,.9651,-1.0496;-1.5804,1.7653,-1.3917;2.3198,.4764,-2.44;-2.1151,1.1063,-.0898;2.4411,1.4152,.4842;1.8005,2.0853,.7816;-1.7266,1.5846,1.7278;-1.4091,.7379,2.1641;1.815,-.915,1.9448;1.5475,-1.4563,1.1766;-.3898,2.977,-1.7479;-.1042,3.2716,-.8706;.3448,2.4439,-2.0768;-.8925,-.6385,2.75;.076,-.686,2.6827;-1.1986,-1.2935,2.1083;.3305,3.1645,1.0566;.3965,3.947,1.6062;-.4387,2.6432,1.3832; 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 1096.7376528269 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 1.908e-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 0.013 sec Total time needed 0.030 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3847,-2.1361,-.7222;-.6537,-3.1961,-1.5277;-1.3126,-2.0281,.3152;.9249,-2.2445,-.1879;-.4356,-.846,-1.5105;-1.1904,-.1337,-1.305;.421,-.3522,-1.6798;-2.4931,1.8796,2.224;2.3418,.6627,1.0905;2.4541,-1.4379,2.4337;1.5954,.7236,-1.8616;1.9897,.9699,-.9717;-2.0481,.9651,-1.0496;-1.5804,1.7653,-1.3917;2.3198,.4764,-2.44;-2.1151,1.1063,-.0898;2.4411,1.4152,.4842;1.8005,2.0853,.7816;-1.7266,1.5846,1.7278;-1.4091,.7379,2.1641;1.815,-.915,1.9448;1.5475,-1.4563,1.1766;-.3898,2.977,-1.7479;-.1042,3.2716,-.8706;.3448,2.4439,-2.0768;-.8925,-.6385,2.75;.076,-.686,2.6827;-1.1986,-1.2935,2.1083;.3305,3.1645,1.0566;.3965,3.947,1.6062;-.4387,2.6432,1.3832; -1010.56324586 1096.73765283 -2107.30089869 -3586.00953224 1478.70863355 -2014.98932832 1004.42608246 2.00611012 60.999860579063 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-11.1136 -11.0536 -11.0018 -10.8901 -10.7481 -10.5045 -10.3462 -10.2900 -9.9936 2.0074 2.8563 3.1335 3.5443 4.6545 4.8800 5.5405 5.8204 6.2202 6.7596 7.1251 7.3421 7.8320 7.8989 8.4546 8.5910 8.7224 8.9559 9.5126 9.5270 9.7741 10.8277 11.3573 13.5371 14.1483 15.2400 21.7903 21.9502 22.2786 22.5217 22.8551 23.1956 23.2491 23.5100 23.9433 24.0363 24.4973 24.7101 25.0057 25.2709 25.5962 25.9478 26.6177 26.7214 26.8064 27.2429 27.4772 28.0871 28.5177 28.5343 28.8123 29.2752 29.5633 29.8732 29.9538 30.2675 30.7578 30.9076 31.1901 31.4170 31.6811 31.9572 32.2745 32.7103 32.8846 33.1302 33.4241 33.5286 33.6520 33.9462 34.2641 34.6296 35.0519 35.4475 35.7581 36.0260 36.2136 36.7861 36.9488 37.3483 37.8066 37.9928 38.1918 38.4423 40.3920 40.7535 41.7717 42.0353 45.2242 45.3557 45.9493 46.3709 47.2889 47.3776 47.5427 47.5604 47.6732 47.6986 47.7827 47.8363 47.8519 47.9465 48.0784 48.1781 48.2869 48.4465 48.6183 48.6213 48.6678 48.8889 48.9901 49.2294 49.6224 49.9019 50.1502 50.2623 50.5754 50.8918 51.4455 51.6999 52.3455 52.5527 53.2135 53.3142 53.4503 53.7340 54.0426 54.5864 54.8904 55.9768 59.9114 64.3475 66.2382 67.1352 67.5726 68.4406 68.6702 69.0780 69.5632 69.6844 69.7621 70.3940 70.5230 73.0510 73.5365 73.6818 74.2394 74.2967 75.0162 75.7341 76.6130 76.6341 80.6023 81.8433 88.0303 88.9265 89.8593 270.5724 686.8062 688.8703 691.2368 692.0340 693.0978 694.2456 695.5324 695.8032 698.2215 889.9661 891.4549 899.3779 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.757029 -0.331401 -0.394536 -0.413644 -0.811433 0.520333 0.507921 0.437005 0.450040 0.441517 -0.892755 0.470848 -0.894879 0.460099 0.439666 0.451407 -0.900269 0.452224 -0.892090 0.476280 -0.875062 0.479760 -0.867137 0.439227 0.437334 -0.882173 0.451685 0.460588 -0.878778 0.433703 0.467489 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2430 9.3314 9.3945 9.4136 8.8114 0.4797 0.4921 0.5630 0.5500 0.5585 8.8928 0.5292 8.8949 0.5399 0.5603 0.5486 8.9003 0.5478 8.8921 0.5237 8.8751 0.5202 8.8671 0.5608 0.5627 8.8822 0.5483 0.5394 8.8788 0.5663 0.5325 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7570 -0.3314 -0.3945 -0.4136 -0.8114 0.5203 0.5079 0.4370 0.4500 0.4415 -0.8928 0.4708 -0.8949 0.4601 0.4397 0.4514 -0.9003 0.4522 -0.8921 0.4763 -0.8751 0.4798 -0.8671 0.4392 0.4373 -0.8822 0.4517 0.4606 -0.8788 0.4337 0.4675 3.5713 1.0907 1.0172 0.9957 1.8165 0.7495 0.7686 0.7912 0.8147 0.7880 1.6756 0.8050 1.6785 0.8154 0.7897 0.8140 1.6540 0.8140 1.6768 0.7988 1.6947 0.7867 1.6779 0.8202 0.8156 1.6828 0.8126 0.7981 1.6791 0.7942 0.8033 3.5713 1.0907 1.0172 0.9957 1.8165 0.7495 0.7686 0.7912 0.8147 0.7880 1.6756 0.8050 1.6785 0.8154 0.7897 0.8140 1.6540 0.8140 1.6768 0.7988 1.6947 0.7867 1.6779 0.8202 0.8156 1.6828 0.8126 0.7981 1.6791 0.7942 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0628 0.8994 0.8276 0.7249 0.1230 0.4712 0.5676 0.2706 0.1872 0.7885 0.7040 0.1101 0.7863 0.5923 0.7860 0.2078 0.6495 0.7031 0.1649 0.1066 0.6968 0.1162 0.5898 0.1518 0.2075 0.6541 0.1073 0.7271 0.7469 0.7065 0.7208 0.7915 0.6456 0 1 0 2 0 3 0 4 3 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013521383 -1010.462439180455 4.80296 -3.50685 1.29610 25.04301 -23.12351 1.91950 8.20513 -6.24549 1.95963 3.03390 7.71155 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3844,-2.1358,-.7223;-.6533,-3.1953,-1.5285;-1.3122,-2.0285,.3153;.9254,-2.2445,-.1884;-.4354,-.8456,-1.5103;-1.191,-.1335,-1.3068;.421,-.3518,-1.6803;-2.4933,1.8797,2.224;2.3416,.663,1.0909;2.4539,-1.4382,2.4341;1.5958,.7237,-1.8616;1.9902,.971,-.972;-2.0482,.9648,-1.0489;-1.5809,1.765,-1.3919;2.3201,.4759,-2.4397;-2.1149,1.1068,-.0892;2.4413,1.4153,.4843;1.8009,2.0856,.7815;-1.7267,1.5846,1.7281;-1.4091,.738,2.1647;1.8162,-.9148,1.9439;1.5454,-1.4584,1.1784;-.39,2.9767,-1.7479;-.1041,3.2723,-.871;.3443,2.4427,-2.0762;-.8922,-.6384,2.7504;.0763,-.6859,2.6819;-1.1991,-1.2934,2.1089;.3303,3.1639,1.0564;.3969,3.9471,1.6051;-.4392,2.6437,1.3836; 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 1096.7331472508 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 1.910e-02 Time for diagonalization 0.016 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 0.042 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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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 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3842,-2.1359,-.7224;-.6534,-3.1951,-1.5289;-1.3118,-2.0289,.3153;.9256,-2.2449,-.1886;-.4353,-.8453,-1.5098;-1.1908,-.1333,-1.3054;.4212,-.3514,-1.6797;-2.4935,1.8799,2.224;2.3417,.6625,1.0906;2.4537,-1.4384,2.4338;1.5958,.7241,-1.8615;1.9902,.9702,-.9716;-2.0484,.9649,-1.049;-1.581,1.7651,-1.3918;2.32,.4759,-2.4396;-2.1153,1.1068,-.0893;2.4414,1.4152,.4844;1.8006,2.0852,.7817;-1.7269,1.5847,1.728;-1.4092,.7382,2.1647;1.8154,-.9153,1.9442;1.547,-1.4573,1.1768;-.39,2.9765,-1.7483;-.1044,3.2719,-.8713;.3445,2.4424,-2.0763;-.8924,-.6383,2.7506;.076,-.6856,2.6822;-1.1992,-1.2934,2.1091;.3302,3.1641,1.0561;.3969,3.9471,1.6051;-.4391,2.6436,1.3836; 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 1096.7244785854 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 1.909e-02 Time for diagonalization 0.016 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 0.029 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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0.8050 1.6784 0.8153 0.7897 0.8140 1.6540 0.8140 1.6769 0.7988 1.6946 0.7866 1.6778 0.8202 0.8156 1.6828 0.8127 0.7981 1.6791 0.7942 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0628 0.8995 0.8275 0.7248 0.1231 0.4712 0.5676 0.2705 0.1872 0.7885 0.7039 0.1101 0.7863 0.5922 0.7859 0.2078 0.6495 0.7030 0.1648 0.1067 0.6968 0.1162 0.5899 0.1518 0.2074 0.6540 0.1073 0.7271 0.7467 0.7065 0.7209 0.7915 0.6457 0 1 0 2 0 3 0 4 3 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013520942 -1010.462434517734 4.79595 -3.50272 1.29323 25.04297 -23.12302 1.91995 8.20902 -6.24839 1.96063 3.03360 7.71080 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3842,-2.136,-.7226;-.6532,-3.1951,-1.5293;-1.3118,-2.0291,.3151;.9257,-2.2449,-.1888;-.4352,-.8451,-1.5095;-1.1906,-.1332,-1.3043;.4213,-.3513,-1.679;-2.4937,1.8799,2.2241;2.3419,.6622,1.0902;2.4534,-1.4385,2.4339;1.5959,.7239,-1.8615;1.9904,.971,-.9719;-2.0486,.9649,-1.049;-1.5812,1.7652,-1.3916;2.3202,.4761,-2.4398;-2.1152,1.1065,-.0892;2.4415,1.4152,.4844;1.8007,2.0851,.7819;-1.7271,1.5849,1.7281;-1.4095,.7383,2.1646;1.8157,-.9152,1.9436;1.5461,-1.4582,1.1773;-.3901,2.9763,-1.7484;-.1043,3.2713,-.8713;.3444,2.4428,-2.077;-.8923,-.6381,2.7505;.0762,-.6855,2.6821;-1.1991,-1.2933,2.1093;.3305,3.1642,1.0564;.3968,3.9473,1.6051;-.4393,2.6439,1.3831; 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 1096.7186602545 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 1.908e-02 Time for diagonalization 0.016 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 0.030 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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-11.5883 -11.2423 -11.1121 -11.0530 -11.0026 -10.8902 -10.7467 -10.5083 -10.3457 -10.2878 -9.9936 2.0074 2.8565 3.1339 3.5442 4.6524 4.8779 5.5438 5.8213 6.2210 6.7594 7.1224 7.3427 7.8317 7.8990 8.4530 8.5921 8.7220 8.9572 9.5131 9.5273 9.7757 10.8277 11.3596 13.5383 14.1508 15.2408 21.7890 21.9494 22.2802 22.5221 22.8557 23.1960 23.2502 23.5106 23.9439 24.0366 24.4975 24.7089 25.0051 25.2718 25.5961 25.9481 26.6176 26.7211 26.8058 27.2427 27.4763 28.0856 28.5166 28.5347 28.8130 29.2729 29.5651 29.8723 29.9582 30.2659 30.7573 30.9089 31.1900 31.4141 31.6775 31.9566 32.2740 32.7109 32.8861 33.1319 33.4259 33.5267 33.6525 33.9469 34.2643 34.6295 35.0509 35.4488 35.7599 36.0227 36.2133 36.7851 36.9510 37.3543 37.8056 37.9930 38.1913 38.4417 40.3948 40.7539 41.7697 42.0412 45.2256 45.3567 45.9503 46.3697 47.2904 47.3769 47.5420 47.5619 47.6735 47.6988 47.7823 47.8366 47.8512 47.9452 48.0785 48.1796 48.2853 48.4473 48.6184 48.6212 48.6673 48.8864 48.9886 49.2294 49.6223 49.9026 50.1518 50.2646 50.5780 50.8916 51.4462 51.6997 52.3469 52.5537 53.2150 53.3147 53.4495 53.7354 54.0419 54.5851 54.8919 55.9799 59.9130 64.3474 66.2350 67.1223 67.5740 68.4417 68.6714 69.0794 69.5681 69.6880 69.7647 70.3961 70.5248 73.0492 73.5232 73.6830 74.2398 74.2966 75.0200 75.7408 76.6095 76.6351 80.6128 81.8455 88.0318 88.9266 89.8608 270.5727 686.8054 688.8717 691.2367 692.0350 693.0966 694.2432 695.5296 695.8048 698.2236 889.9666 891.4558 899.3796 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.757011 -0.331401 -0.394536 -0.413696 -0.811523 0.520364 0.507951 0.437014 0.450143 0.441504 -0.892783 0.470883 -0.894892 0.460112 0.439686 0.451425 -0.900313 0.452201 -0.892071 0.476294 -0.875096 0.479814 -0.867150 0.439198 0.437359 -0.882072 0.451622 0.460546 -0.878769 0.433682 0.467493 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2430 9.3314 9.3945 9.4137 8.8115 0.4796 0.4920 0.5630 0.5499 0.5585 8.8928 0.5291 8.8949 0.5399 0.5603 0.5486 8.9003 0.5478 8.8921 0.5237 8.8751 0.5202 8.8672 0.5608 0.5626 8.8821 0.5484 0.5395 8.8788 0.5663 0.5325 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7570 -0.3314 -0.3945 -0.4137 -0.8115 0.5204 0.5080 0.4370 0.4501 0.4415 -0.8928 0.4709 -0.8949 0.4601 0.4397 0.4514 -0.9003 0.4522 -0.8921 0.4763 -0.8751 0.4798 -0.8672 0.4392 0.4374 -0.8821 0.4516 0.4605 -0.8788 0.4337 0.4675 3.5713 1.0907 1.0172 0.9956 1.8164 0.7494 0.7686 0.7912 0.8146 0.7880 1.6756 0.8050 1.6785 0.8153 0.7897 0.8140 1.6540 0.8140 1.6769 0.7988 1.6946 0.7866 1.6779 0.8202 0.8156 1.6828 0.8127 0.7981 1.6791 0.7942 0.8032 3.5713 1.0907 1.0172 0.9956 1.8164 0.7494 0.7686 0.7912 0.8146 0.7880 1.6756 0.8050 1.6785 0.8153 0.7897 0.8140 1.6540 0.8140 1.6769 0.7988 1.6946 0.7866 1.6779 0.8202 0.8156 1.6828 0.8127 0.7981 1.6791 0.7942 0.8032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0628 0.8995 0.8275 0.7249 0.1231 0.4711 0.5675 0.2706 0.1872 0.7885 0.7039 0.1101 0.7863 0.5922 0.7859 0.2079 0.6495 0.7031 0.1649 0.1067 0.6968 0.1162 0.5899 0.1517 0.2074 0.6540 0.1073 0.7271 0.7468 0.7065 0.7210 0.7915 0.6457 0 1 0 2 0 3 0 4 3 21 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013520820 -1010.462439069870 4.79391 -3.50265 1.29127 25.04354 -23.12340 1.92014 8.21181 -6.25009 1.96172 3.03359 7.71076 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 30 B F F F O H 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 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3842,-2.136,-.7226;-.6532,-3.1951,-1.5293;-1.3118,-2.0291,.3151;.9257,-2.2449,-.1888;-.4352,-.8451,-1.5095;-1.1906,-.1332,-1.3043;.4213,-.3513,-1.679;-2.4937,1.8799,2.2241;2.3419,.6622,1.0902;2.4534,-1.4385,2.4339;1.5959,.7239,-1.8615;1.9904,.971,-.9719;-2.0486,.9649,-1.049;-1.5812,1.7652,-1.3916;2.3202,.4761,-2.4398;-2.1152,1.1065,-.0892;2.4415,1.4152,.4844;1.8007,2.0851,.7819;-1.7271,1.5849,1.7281;-1.4095,.7383,2.1646;1.8157,-.9152,1.9436;1.5461,-1.4582,1.1773;-.3901,2.9763,-1.7484;-.1043,3.2713,-.8713;.3444,2.4428,-2.077;-.8923,-.6381,2.7505;.0762,-.6855,2.6821;-1.1991,-1.2933,2.1093;.3305,3.1642,1.0564;.3968,3.9473,1.6051;-.4393,2.6439,1.3831; 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 1096.7186602545 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 1.908e-02 Time for diagonalization 0.016 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 0.030 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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