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:.8089,-1.5726,.1508;-.4062,-2.2526,-.0386;1.6341,-2.2732,.9864;1.3962,-1.3212,-1.0842;.5375,-.2168,.7749;-.1837,-.0974,1.4976;.4917,.5954,.1435;-2.5582,1.8189,.019;3.6248,-.1853,.8291;-3.4543,-2.2879,1.1464;.3535,1.8397,-.6619;1.2062,2.3322,-.5222;-1.3669,.2901,2.3581;-2.0604,-.3463,2.1188;-.3766,2.3164,-.2196;-1.657,1.1382,1.9688;3.7739,.247,-.0169;3.261,-.2817,-.6386;-2.0028,2.3817,.6383;-2.4919,3.1925,.793;-2.9173,-1.5409,.8752;-2.0951,-1.911,.5163;-3.2627,.7626,-.9467;-3.3888,-.0528,-.4432;-2.601,.5461,-1.637;-1.1202,.2863,-2.6032;-.488,.8952,-2.1946;-.7125,-.5791,-2.5162;2.739,2.7681,-.1321;3.2487,3.2695,-.7699;3.1949,1.9046,-.0329; 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 1091.5247949990 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 1.807e-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 0.017 sec Total time needed 0.034 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:.8089,-1.5726,.1508;-.4062,-2.2526,-.0386;1.6341,-2.2732,.9864;1.3962,-1.3212,-1.0842;.5375,-.2168,.7749;-.1837,-.0974,1.4976;.4917,.5954,.1435;-2.5582,1.8189,.019;3.6248,-.1853,.8291;-3.4543,-2.2879,1.1464;.3535,1.8397,-.6619;1.2062,2.3322,-.5222;-1.3669,.2901,2.3581;-2.0604,-.3463,2.1188;-.3766,2.3164,-.2196;-1.657,1.1382,1.9688;3.7739,.247,-.0169;3.261,-.2817,-.6386;-2.0028,2.3817,.6383;-2.4919,3.1925,.793;-2.9173,-1.5409,.8752;-2.0951,-1.911,.5163;-3.2627,.7626,-.9467;-3.3888,-.0528,-.4432;-2.601,.5461,-1.637;-1.1202,.2863,-2.6032;-.488,.8952,-2.1946;-.7125,-.5791,-2.5162;2.739,2.7681,-.1321;3.2487,3.2695,-.7699;3.1949,1.9046,-.0329; -1010.55501345 1091.52479500 -2102.07980845 -3575.53377154 1473.45396309 -2014.98197056 1004.42695712 2.00610105 61.000036878691 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-11.3031 -11.0327 -10.7960 -10.7175 -10.6026 -10.4840 -10.3922 -10.2426 -9.9735 2.1909 2.9264 3.3037 3.7361 4.0139 5.0415 5.4574 5.5613 5.8645 6.1351 7.2019 7.3926 7.4758 7.9362 8.0584 8.3452 8.7416 9.1193 9.2331 9.4938 9.8808 10.9681 11.4164 13.5146 14.0984 15.2790 21.3976 22.0373 22.1505 22.7034 22.9204 23.1443 23.2032 23.6659 23.9483 24.3356 24.5916 24.9794 25.1393 25.5233 25.6962 26.0177 26.2979 26.5595 26.7423 27.2447 27.3930 27.8845 28.0401 28.3067 28.7254 29.3127 29.4667 30.0229 30.2651 30.3377 30.4817 30.6839 31.0767 31.1782 31.4410 31.6761 32.3283 32.6297 32.7053 32.9755 33.4582 33.5986 33.7747 33.7846 34.0473 34.5176 34.9473 35.2492 35.5051 35.6358 36.0432 36.1921 36.5821 36.9320 37.4878 37.6794 37.7479 38.9005 39.6543 40.5778 41.4422 42.0034 45.0961 45.5143 45.6717 46.2532 47.1037 47.4908 47.5952 47.6859 47.7251 47.7866 47.8621 48.0756 48.0952 48.1228 48.1919 48.3434 48.3845 48.4756 48.5027 48.5738 48.7040 48.8347 48.9175 48.9580 49.0825 49.1320 49.5009 49.7179 50.0747 50.9771 51.6978 52.3040 52.5174 52.7309 52.8244 52.9925 53.5540 53.8213 53.9988 54.9876 55.4956 56.9196 59.5725 65.3069 65.8599 66.3689 67.1048 67.8723 68.1899 68.5043 68.9910 69.5342 69.7364 69.8912 70.3694 72.3768 72.8291 73.1342 73.5739 73.8555 74.1879 75.4656 76.0174 76.1511 80.1026 82.1300 88.4872 88.8578 89.5213 270.3785 686.6576 688.0985 690.2463 691.7806 692.1447 693.4202 695.1885 695.6992 698.5435 890.7013 891.5781 900.2013 -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 0.739437 -0.397112 -0.350220 -0.397581 -0.825877 0.505914 0.505170 0.466478 0.450655 0.439885 -0.922790 0.477168 -0.879164 0.450095 0.462867 0.454488 -0.843509 0.459326 -0.893049 0.434476 -0.869292 0.469510 -0.892957 0.441243 0.456519 -0.858110 0.452073 0.443127 -0.868487 0.427918 0.461799 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 4.2606 9.3971 9.3502 9.3976 8.8259 0.4941 0.4948 0.5335 0.5493 0.5601 8.9228 0.5228 8.8792 0.5499 0.5371 0.5455 8.8435 0.5407 8.8930 0.5655 8.8693 0.5305 8.8930 0.5588 0.5435 8.8581 0.5479 0.5569 8.8685 0.5721 0.5382 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 0.7394 -0.3971 -0.3502 -0.3976 -0.8259 0.5059 0.5052 0.4665 0.4507 0.4399 -0.9228 0.4772 -0.8792 0.4501 0.4629 0.4545 -0.8435 0.4593 -0.8930 0.4345 -0.8693 0.4695 -0.8930 0.4412 0.4565 -0.8581 0.4521 0.4431 -0.8685 0.4279 0.4618 3.6106 1.0184 1.0682 1.0057 1.7957 0.7720 0.7705 0.8082 0.7824 0.7897 1.6731 0.8014 1.6952 0.8129 0.8046 0.8138 1.7063 0.7907 1.6715 0.7944 1.6867 0.7935 1.6609 0.8157 0.8154 1.6844 0.8051 0.7929 1.6729 0.7982 0.8093 3.6106 1.0184 1.0682 1.0057 1.7957 0.7720 0.7705 0.8082 0.7824 0.7897 1.6731 0.8014 1.6952 0.8129 0.8046 0.8138 1.7063 0.7907 1.6715 0.7944 1.6867 0.7935 1.6609 0.8157 0.8154 1.6844 0.8051 0.7929 1.6729 0.7982 0.8093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8781 1.0325 0.9034 0.7079 0.5181 0.5088 0.2461 0.2496 0.5956 0.2088 0.7752 0.7880 0.6129 0.6743 0.1834 0.7098 0.6897 0.1022 0.1252 0.1218 0.7395 0.1448 0.7909 0.6875 0.7350 0.6726 0.1431 0.7228 0.7766 0.7975 0.6634 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 18 15 18 16 17 16 30 18 19 20 21 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013586827 -1010.458348170293 -9.65181 8.83142 -0.82039 18.60554 -17.58366 1.02188 -0.14415 0.41373 0.26958 1.33789 3.40063 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:.8103,-1.5716,.1523;-.4034,-2.2529,-.038;1.6367,-2.2714,.9869;1.3958,-1.3183,-1.0838;.538,-.2165,.7761;-.1844,-.0991,1.499;.4879,.5951,.1439;-2.5563,1.821,.0172;3.629,-.1832,.8285;-3.4554,-2.2879,1.1414;.3521,1.842,-.6594;1.2049,2.3342,-.5183;-1.3683,.2896,2.3584;-2.0612,-.3466,2.1151;-.3802,2.3195,-.2223;-1.6579,1.1382,1.9704;3.7726,.2469,-.0191;3.2578,-.2849,-.6355;-2.0036,2.384,.6394;-2.4923,3.1947,.7936;-2.9175,-1.5418,.8697;-2.095,-1.9125,.5123;-3.2611,.7624,-.9439;-3.3867,-.0531,-.4407;-2.5987,.5458,-1.634;-1.1187,.2864,-2.6;-.4869,.8927,-2.1871;-.7113,-.5794,-2.5166;2.7385,2.7666,-.1357;3.2491,3.2634,-.7768;3.1926,1.9019,-.0346; 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 1091.7355146820 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 1.805e-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 0.041 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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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:.8146,-1.5665,.1569;-.3942,-2.2526,-.037;1.6435,-2.2639,.99;1.3973,-1.3089,-1.0822;.5403,-.2138,.781;-.1846,-.1004,1.5045;.4836,.599,.1501;-2.562,1.8216,.0275;3.6433,-.1769,.8277;-3.4598,-2.2876,1.121;.3432,1.8475,-.6521;1.2015,2.3344,-.5198;-1.3747,.2864,2.3568;-2.0673,-.3467,2.1014;-.3862,2.3292,-.2161;-1.6605,1.1381,1.9736;3.7698,.2455,-.0256;3.245,-.2936,-.6253;-2.0058,2.395,.6387;-2.4947,3.2041,.7953;-2.9173,-1.5445,.8501;-2.0951,-1.9177,.4954;-3.2537,.7627,-.9351;-3.3795,-.0539,-.4333;-2.5896,.5456,-1.6241;-1.1121,.2862,-2.5851;-.479,.8865,-2.1651;-.7042,-.5805,-2.515;2.7347,2.7586,-.1491;3.2454,3.2421,-.8013;3.1846,1.8906,-.0454; 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 1092.7237870845 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 1.803e-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 0.013 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 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H O H O H O H H O H H O H H 4.2619 9.3956 9.3495 9.4002 8.8239 0.4939 0.4950 0.5334 0.5499 0.5594 8.9244 0.5222 8.8781 0.5502 0.5361 0.5459 8.8445 0.5391 8.8939 0.5657 8.8692 0.5298 8.8945 0.5581 0.5433 8.8591 0.5472 0.5573 8.8683 0.5724 0.5382 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 0.7381 -0.3956 -0.3495 -0.4002 -0.8239 0.5061 0.5050 0.4666 0.4501 0.4406 -0.9244 0.4778 -0.8781 0.4498 0.4639 0.4541 -0.8445 0.4609 -0.8939 0.4343 -0.8692 0.4702 -0.8945 0.4419 0.4567 -0.8591 0.4528 0.4427 -0.8683 0.4276 0.4618 3.6124 1.0203 1.0692 1.0024 1.7989 0.7713 0.7706 0.8079 0.7826 0.7891 1.6717 0.8006 1.6962 0.8130 0.8040 0.8142 1.7063 0.7903 1.6701 0.7946 1.6881 0.7927 1.6597 0.8156 0.8154 1.6838 0.8050 0.7933 1.6736 0.7984 0.8092 3.6124 1.0203 1.0692 1.0024 1.7989 0.7713 0.7706 0.8079 0.7826 0.7891 1.6717 0.8006 1.6962 0.8130 0.8040 0.8142 1.7063 0.7903 1.6701 0.7946 1.6881 0.7927 1.6597 0.8156 0.8154 1.6838 0.8050 0.7933 1.6736 0.7984 0.8092 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8810 1.0336 0.8968 0.7113 0.5182 0.5084 0.2455 0.2499 0.5940 0.2098 0.7760 0.7873 0.6104 0.6723 0.1849 0.7100 0.6909 0.1019 0.1264 0.1210 0.7360 0.1466 0.7909 0.6875 0.7327 0.6716 0.1440 0.7200 0.7769 0.7979 0.6617 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 18 15 18 16 17 16 30 18 19 20 21 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013623030 -1010.458383345729 -9.71387 8.88176 -0.83211 18.51796 -17.54747 0.97049 -0.16759 0.45918 0.29159 1.31121 3.33284 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:.8161,-1.5641,.1583;-.391,-2.2524,-.0374;1.6451,-2.2604,.9922;1.4008,-1.3058,-1.0804;.5399,-.2122,.7831;-.1857,-.0996,1.5055;.4836,.6017,.1537;-2.5585,1.8283,.0206;3.6495,-.1753,.8282;-3.4612,-2.2881,1.112;.3402,1.8477,-.6496;1.1992,2.3344,-.5192;-1.3776,.2834,2.3559;-2.0702,-.348,2.0975;-.3891,2.3285,-.2116;-1.6622,1.1369,1.976;3.7695,.244,-.028;3.2387,-.2965,-.6225;-2.0089,2.396,.643;-2.4962,3.207,.7968;-2.9167,-1.5453,.8444;-2.0946,-1.9188,.4898;-3.2516,.7628,-.9316;-3.376,-.0541,-.4296;-2.5872,.5463,-1.6207;-1.1098,.2859,-2.58;-.4784,.8872,-2.1583;-.7004,-.5802,-2.5113;2.7339,2.7548,-.1553;3.2419,3.2346,-.8122;3.1835,1.8867,-.051; 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 1093.1098731788 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 1.802e-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 0.013 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 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:.8161,-1.5641,.1583;-.391,-2.2524,-.0374;1.6451,-2.2604,.9922;1.4008,-1.3058,-1.0804;.5399,-.2122,.7831;-.1857,-.0996,1.5055;.4836,.6017,.1537;-2.5585,1.8283,.0206;3.6495,-.1753,.8282;-3.4612,-2.2881,1.112;.3402,1.8477,-.6496;1.1992,2.3344,-.5192;-1.3776,.2834,2.3559;-2.0702,-.348,2.0975;-.3891,2.3285,-.2116;-1.6622,1.1369,1.976;3.7695,.244,-.028;3.2387,-.2965,-.6225;-2.0089,2.396,.643;-2.4962,3.207,.7968;-2.9167,-1.5453,.8444;-2.0946,-1.9188,.4898;-3.2516,.7628,-.9316;-3.376,-.0541,-.4296;-2.5872,.5463,-1.6207;-1.1098,.2859,-2.58;-.4784,.8872,-2.1583;-.7004,-.5802,-2.5113;2.7339,2.7548,-.1553;3.2419,3.2346,-.8122;3.1835,1.8867,-.051; -1010.55574911 1093.10987318 -2103.66562229 -3578.69270794 1475.02708565 -2014.98385718 1004.42810807 2.00610063 61.000074430073 61.000074430073 122.000148860145 -64.260874773625 -5.530619723888 -69.791494497512 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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-11.3134 -11.0563 -10.7785 -10.7050 -10.6046 -10.4985 -10.3896 -10.2220 -9.9569 2.1956 2.9338 3.3169 3.7621 4.0293 5.0204 5.4789 5.6081 5.9316 6.1169 7.1949 7.4181 7.5178 7.9146 8.0812 8.3996 8.7573 9.1169 9.2885 9.5219 9.8519 10.9853 11.4033 13.5102 14.0793 15.2674 21.4113 22.0221 22.1303 22.6772 22.9098 23.1162 23.1881 23.6580 23.9421 24.3016 24.5688 24.9793 25.1310 25.5387 25.6785 26.0310 26.3344 26.5514 26.7358 27.2904 27.4285 27.9310 28.0435 28.3483 28.7174 29.3534 29.4766 30.0149 30.3131 30.3444 30.5127 30.7303 31.1093 31.2169 31.4815 31.6925 32.3580 32.6228 32.7157 32.9970 33.4715 33.6536 33.7660 33.7833 34.0216 34.5143 34.9524 35.2735 35.5005 35.6528 36.0184 36.2036 36.5721 36.9493 37.4157 37.6808 37.7553 38.9309 39.7365 40.5830 41.4349 41.9911 45.0641 45.4705 45.7211 46.2885 47.0916 47.4592 47.6108 47.6675 47.7319 47.7766 47.8841 48.0802 48.1079 48.1265 48.1812 48.3464 48.4007 48.4844 48.5222 48.5888 48.7175 48.8271 48.9160 48.9906 49.0982 49.1453 49.5871 49.7296 50.0868 50.9983 51.6453 52.2929 52.5768 52.7474 52.8996 52.9887 53.5930 53.8224 54.0349 54.9933 55.5503 56.9101 59.6421 65.3795 65.9259 66.4966 66.9912 67.8957 68.1497 68.5292 69.0810 69.5850 69.7598 69.9899 70.4342 72.4345 72.8602 73.0955 73.6697 73.7664 74.2773 75.5226 76.0419 76.2211 80.0229 82.1914 88.4688 88.8536 89.5440 270.3877 686.6890 688.1901 690.2842 691.8405 692.2365 693.4583 695.2293 695.7937 698.5338 890.6804 891.5834 900.1942 -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 0.738398 -0.395450 -0.349434 -0.400584 -0.824056 0.506267 0.505016 0.466836 0.449848 0.440705 -0.924459 0.478033 -0.878286 0.450048 0.463613 0.454409 -0.844721 0.461258 -0.894122 0.434266 -0.868900 0.470257 -0.895003 0.442172 0.456569 -0.859456 0.452907 0.442806 -0.868482 0.427648 0.461898 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 4.2616 9.3954 9.3494 9.4006 8.8241 0.4937 0.4950 0.5332 0.5502 0.5593 8.9245 0.5220 8.8783 0.5500 0.5364 0.5456 8.8447 0.5387 8.8941 0.5657 8.8689 0.5297 8.8950 0.5578 0.5434 8.8595 0.5471 0.5572 8.8685 0.5724 0.5381 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 0.7384 -0.3954 -0.3494 -0.4006 -0.8241 0.5063 0.5050 0.4668 0.4498 0.4407 -0.9245 0.4780 -0.8783 0.4500 0.4636 0.4544 -0.8447 0.4613 -0.8941 0.4343 -0.8689 0.4703 -0.8950 0.4422 0.4566 -0.8595 0.4529 0.4428 -0.8685 0.4276 0.4619 3.6119 1.0205 1.0691 1.0022 1.7986 0.7712 0.7706 0.8075 0.7828 0.7891 1.6717 0.8004 1.6961 0.8128 0.8043 0.8139 1.7062 0.7904 1.6699 0.7946 1.6887 0.7925 1.6591 0.8156 0.8154 1.6834 0.8051 0.7933 1.6735 0.7983 0.8093 3.6119 1.0205 1.0691 1.0022 1.7986 0.7712 0.7706 0.8075 0.7828 0.7891 1.6717 0.8004 1.6961 0.8128 0.8043 0.8139 1.7062 0.7904 1.6699 0.7946 1.6887 0.7925 1.6591 0.8156 0.8154 1.6834 0.8051 0.7933 1.6735 0.7983 0.8093 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8813 1.0337 0.8952 0.7115 0.5180 0.5082 0.2455 0.2501 0.5936 0.2099 0.7763 0.7872 0.6099 0.6720 0.1853 0.7099 0.6910 0.1017 0.1269 0.1205 0.7347 0.1472 0.7908 0.6875 0.7319 0.6716 0.1441 0.7194 0.7768 0.7979 0.6611 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 18 15 18 16 17 16 30 18 19 20 21 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013635455 -1010.458406453310 -9.73139 8.89795 -0.83344 18.50400 -17.53125 0.97274 -0.18549 0.47138 0.28589 1.31247 3.33604 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:.8172,-1.5628,.1593;-.389,-2.2529,-.038;1.646,-2.258,.9947;1.4053,-1.3039,-1.0774;.5372,-.2113,.7842;-.1895,-.0997,1.5044;.4815,.6024,.1549;-2.5599,1.8287,.0238;3.6532,-.1756,.8287;-3.4616,-2.2887,1.1063;.3408,1.8465,-.6485;1.1981,2.3351,-.516;-1.3799,.2824,2.3551;-2.0709,-.3503,2.0978;-.3906,2.326,-.2113;-1.6663,1.1357,1.976;3.7698,.2427,-.029;3.2364,-.2982,-.6223;-2.009,2.3964,.6449;-2.4966,3.2079,.7977;-2.9161,-1.5453,.8425;-2.093,-1.9182,.4892;-3.2504,.7643,-.9319;-3.3749,-.0525,-.4294;-2.5854,.5478,-1.6201;-1.1077,.2863,-2.5795;-.4797,.8903,-2.156;-.698,-.5791,-2.5062;2.7351,2.7529,-.1604;3.2392,3.2312,-.8208;3.1853,1.8855,-.0544; 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 1093.2497722157 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 1.798e-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 0.018 sec Total time needed 0.035 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:.8172,-1.5628,.1593;-.389,-2.2529,-.038;1.646,-2.258,.9947;1.4053,-1.3039,-1.0774;.5372,-.2113,.7842;-.1895,-.0997,1.5044;.4815,.6024,.1549;-2.5599,1.8287,.0238;3.6532,-.1756,.8287;-3.4616,-2.2887,1.1063;.3408,1.8465,-.6485;1.1981,2.3351,-.516;-1.3799,.2824,2.3551;-2.0709,-.3503,2.0978;-.3906,2.326,-.2113;-1.6663,1.1357,1.976;3.7698,.2427,-.029;3.2364,-.2982,-.6223;-2.009,2.3964,.6449;-2.4966,3.2079,.7977;-2.9161,-1.5453,.8425;-2.093,-1.9182,.4892;-3.2504,.7643,-.9319;-3.3749,-.0525,-.4294;-2.5854,.5478,-1.6201;-1.1077,.2863,-2.5795;-.4797,.8903,-2.156;-.698,-.5791,-2.5062;2.7351,2.7529,-.1604;3.2392,3.2312,-.8208;3.1853,1.8855,-.0544; -1010.55584405 1093.24977222 -2103.80561626 -3578.96564537 1475.16002911 -2014.98391520 1004.42807115 2.00610076 61.000078600431 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-11.3132 -11.0594 -10.7839 -10.7087 -10.6009 -10.5001 -10.3852 -10.2239 -9.9599 2.1925 2.9368 3.3114 3.7603 4.0345 5.0227 5.4776 5.6059 5.9366 6.1168 7.2002 7.4194 7.5204 7.9173 8.0852 8.3982 8.7661 9.1216 9.2929 9.5209 9.8560 10.9851 11.3994 13.5139 14.0771 15.2637 21.4110 22.0243 22.1252 22.6807 22.9132 23.1126 23.1866 23.6574 23.9441 24.3016 24.5657 24.9750 25.1315 25.5355 25.6761 26.0261 26.3341 26.5469 26.7320 27.2877 27.4238 27.9247 28.0403 28.3460 28.7174 29.3538 29.4746 30.0110 30.3127 30.3562 30.5170 30.7381 31.1073 31.2356 31.4812 31.6936 32.3628 32.6290 32.7143 32.9954 33.4704 33.6494 33.7810 33.7893 34.0179 34.5152 34.9518 35.2761 35.5068 35.6673 36.0126 36.2006 36.5712 36.9439 37.4163 37.6819 37.7475 38.9278 39.7497 40.5880 41.4370 41.9920 45.0603 45.4805 45.6976 46.2917 47.0911 47.4601 47.6051 47.6666 47.7295 47.7727 47.8774 48.0775 48.1077 48.1258 48.1873 48.3469 48.3965 48.4823 48.5233 48.5867 48.7210 48.8267 48.9108 48.9919 49.0989 49.1513 49.5990 49.7313 50.0887 50.9993 51.6519 52.2920 52.5692 52.7480 52.8986 52.9831 53.5921 53.8261 54.0270 54.9926 55.5558 56.9018 59.6267 65.3807 65.9367 66.5061 67.0122 67.8854 68.1457 68.5403 69.0796 69.5832 69.7521 69.9683 70.4405 72.4267 72.8742 73.1086 73.6690 73.7611 74.2695 75.5481 76.0929 76.2098 80.0929 82.1883 88.4753 88.8481 89.5321 270.3763 686.6879 688.2019 690.2900 691.8471 692.2445 693.4675 695.2386 695.7913 698.5642 890.6708 891.5837 900.1915 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 0.738986 -0.395783 -0.349581 -0.400306 -0.824345 0.506259 0.505118 0.466748 0.449700 0.440757 -0.924553 0.478309 -0.878361 0.450118 0.463523 0.454441 -0.844990 0.461440 -0.893954 0.434335 -0.868947 0.470219 -0.895007 0.442150 0.456416 -0.859554 0.452913 0.442885 -0.868719 0.427720 0.462061 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 4.2610 9.3958 9.3496 9.4003 8.8243 0.4937 0.4949 0.5333 0.5503 0.5592 8.9246 0.5217 8.8784 0.5499 0.5365 0.5456 8.8450 0.5386 8.8940 0.5657 8.8689 0.5298 8.8950 0.5578 0.5436 8.8596 0.5471 0.5571 8.8687 0.5723 0.5379 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 0.7390 -0.3958 -0.3496 -0.4003 -0.8243 0.5063 0.5051 0.4667 0.4497 0.4408 -0.9246 0.4783 -0.8784 0.4501 0.4635 0.4544 -0.8450 0.4614 -0.8940 0.4343 -0.8689 0.4702 -0.8950 0.4422 0.4564 -0.8596 0.4529 0.4429 -0.8687 0.4277 0.4621 3.6111 1.0201 1.0690 1.0029 1.7980 0.7713 0.7704 0.8076 0.7830 0.7890 1.6718 0.8001 1.6960 0.8127 0.8044 0.8139 1.7059 0.7904 1.6703 0.7946 1.6887 0.7926 1.6591 0.8157 0.8157 1.6834 0.8051 0.7933 1.6731 0.7982 0.8092 3.6111 1.0201 1.0690 1.0029 1.7980 0.7713 0.7704 0.8076 0.7830 0.7890 1.6718 0.8001 1.6960 0.8127 0.8044 0.8139 1.7059 0.7904 1.6703 0.7946 1.6887 0.7926 1.6591 0.8157 0.8157 1.6834 0.8051 0.7933 1.6731 0.7982 0.8092 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8808 1.0336 0.8950 0.7114 0.5180 0.5078 0.2456 0.2503 0.5937 0.2099 0.7764 0.7871 0.6096 0.6719 0.1853 0.7099 0.6909 0.1017 0.1272 0.1206 0.7340 0.1474 0.7908 0.6875 0.7319 0.6715 0.1444 0.7192 0.7767 0.7978 0.6609 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 18 15 18 16 17 16 30 18 19 20 21 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013641295 -1010.458421862322 -9.75695 8.91140 -0.84556 18.49453 -17.52033 0.97420 -0.19395 0.48269 0.28874 1.32189 3.35998 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 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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 1093.5514664355 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 1.794e-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 0.013 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 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:.8198,-1.5605,.163;-.3841,-2.2544,-.039;1.649,-2.2536,1.0003;1.4125,-1.2989,-1.0706;.5323,-.2102,.7876;-.1959,-.0999,1.5052;.4781,.6041,.1585;-2.5603,1.8312,.0273;3.6626,-.1758,.8286;-3.4626,-2.2911,1.0917;.3373,1.8455,-.6441;1.1969,2.3326,-.5186;-1.3871,.2795,2.3549;-2.0766,-.3537,2.0968;-.3908,2.3282,-.2036;-1.6737,1.1338,1.9782;3.7713,.2407,-.031;3.2338,-.3014,-.62;-2.0096,2.3973,.6499;-2.4971,3.2099,.8;-2.9148,-1.5466,.8361;-2.0902,-1.9184,.4848;-3.2484,.7668,-.9307;-3.372,-.0503,-.4282;-2.5834,.5506,-1.6189;-1.1035,.2889,-2.574;-.4769,.8948,-2.1509;-.6936,-.5763,-2.4984;2.7358,2.7492,-.1723;3.2329,3.2212,-.8423;3.1853,1.8821,-.062; -1010.55602182 1093.55146644 -2104.10748825 -3579.57260391 1475.46511566 -2014.98449657 1004.42847475 2.00610053 61.000088816982 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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:.8223,-1.5573,.1683;-.3773,-2.257,-.0404;1.6522,-2.2473,1.0075;1.4185,-1.2915,-1.0628;.5264,-.209,.7924;-.2029,-.1003,1.5093;.4739,.6069,.1639;-2.5603,1.8336,.0328;3.6749,-.1741,.8288;-3.4638,-2.2959,1.0712;.3339,1.8461,-.6382;1.1957,2.3307,-.5164;-1.3979,.2757,2.3567;-2.0869,-.3567,2.0944;-.3921,2.3305,-.1963;-1.6817,1.1317,1.9817;3.7746,.239,-.0332;3.2323,-.3059,-.6148;-2.0106,2.4007,.6556;-2.4992,3.2126,.8043;-2.9131,-1.55,.8257;-2.0869,-1.9199,.4764;-3.2459,.77,-.9284;-3.3678,-.0483,-.4273;-2.5795,.5559,-1.616;-1.0983,.2923,-2.5688;-.4749,.8978,-2.1401;-.6894,-.5732,-2.4903;2.7378,2.7448,-.1898;3.2263,3.2061,-.8742;3.1863,1.8775,-.074; 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 1093.7351308234 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 1.792e-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 0.013 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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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:.8228,-1.5553,.1721;-.3732,-2.2593,-.0431;1.6522,-2.2433,1.013;1.4212,-1.285,-1.0572;.5202,-.2095,.7966;-.21,-.1033,1.5135;.4695,.6078,.169;-2.5591,1.8353,.0352;3.6836,-.1706,.8301;-3.4634,-2.3007,1.0579;.3332,1.8466,-.6328;1.1977,2.3289,-.5182;-1.4062,.2739,2.3608;-2.094,-.3589,2.0951;-.39,2.3351,-.1915;-1.6892,1.1301,1.9861;3.7789,.2385,-.034;3.2341,-.3097,-.6095;-2.0107,2.4022,.6594;-2.5003,3.2129,.8094;-2.912,-1.5536,.8181;-2.0835,-1.9218,.4726;-3.245,.7722,-.9271;-3.3669,-.0476,-.4288;-2.5791,.5594,-1.6158;-1.0964,.2961,-2.5657;-.4722,.8996,-2.1357;-.6889,-.57,-2.4874;2.7404,2.7427,-.2037;3.2225,3.1963,-.8974;3.1906,1.8767,-.0832; 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 1093.6587231919 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 1.792e-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 0.027 sec Total time needed 0.044 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:.8228,-1.5553,.1721;-.3732,-2.2593,-.0431;1.6522,-2.2433,1.013;1.4212,-1.285,-1.0572;.5202,-.2095,.7966;-.21,-.1033,1.5135;.4695,.6078,.169;-2.5591,1.8353,.0352;3.6836,-.1706,.8301;-3.4634,-2.3007,1.0579;.3332,1.8466,-.6328;1.1977,2.3289,-.5182;-1.4062,.2739,2.3608;-2.094,-.3589,2.0951;-.39,2.3351,-.1915;-1.6892,1.1301,1.9861;3.7789,.2385,-.034;3.2341,-.3097,-.6095;-2.0107,2.4022,.6594;-2.5003,3.2129,.8094;-2.912,-1.5536,.8181;-2.0835,-1.9218,.4726;-3.245,.7722,-.9271;-3.3669,-.0476,-.4288;-2.5791,.5594,-1.6158;-1.0964,.2961,-2.5657;-.4722,.8996,-2.1357;-.6889,-.57,-2.4874;2.7404,2.7427,-.2037;3.2225,3.1963,-.8974;3.1906,1.8767,-.0832; -1010.55617072 1093.65872319 -2104.21489391 -3579.78105863 1475.56616472 -2014.98501116 1004.42884044 2.00610031 61.000114841317 61.000114841317 122.000229682634 -64.261222597415 -5.531030574233 -69.792253171649 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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-11.3016 -11.0605 -10.7936 -10.7144 -10.5977 -10.5025 -10.3887 -10.2159 -9.9476 2.1940 2.9423 3.3125 3.7682 4.0406 5.0197 5.4772 5.6223 5.9802 6.1122 7.1927 7.4265 7.5384 7.9169 8.0840 8.4186 8.7749 9.1312 9.3027 9.5195 9.8515 11.0043 11.3969 13.5279 14.0709 15.2553 21.3547 22.0549 22.1289 22.6781 22.9152 23.0819 23.1807 23.6516 23.9448 24.3001 24.5679 24.9599 25.1301 25.5266 25.6842 26.0248 26.3554 26.5195 26.7293 27.3080 27.4552 27.9114 28.0294 28.3543 28.7068 29.3743 29.4669 30.0040 30.3257 30.3897 30.5203 30.7780 31.0936 31.2753 31.4971 31.7079 32.3912 32.6396 32.7109 32.9874 33.4610 33.6697 33.7887 33.8280 33.9896 34.5114 34.9356 35.2688 35.5117 35.6967 35.9848 36.2058 36.5510 36.9120 37.3920 37.6788 37.7184 38.9215 39.8021 40.6259 41.4524 41.9772 45.0564 45.4746 45.7037 46.3167 47.0892 47.4499 47.6043 47.6689 47.7245 47.7593 47.8716 48.0799 48.1056 48.1279 48.1866 48.3538 48.3942 48.4775 48.5135 48.5957 48.7263 48.8263 48.9047 49.0086 49.1064 49.1635 49.6410 49.7659 50.0913 51.0083 51.6554 52.2906 52.5660 52.7403 52.9281 52.9436 53.6049 53.8402 54.0316 54.9428 55.5657 56.8649 59.6435 65.4031 66.0007 66.5615 66.9887 67.9018 68.1426 68.5116 69.1144 69.5539 69.7636 69.9897 70.4289 72.4851 72.8942 73.1052 73.7147 73.7527 74.2974 75.5980 76.1379 76.1919 80.1664 82.2148 88.4646 88.8879 89.5228 270.3716 686.6981 688.2702 690.3251 691.8661 692.2415 693.4774 695.2654 695.8088 698.5864 890.6509 891.5779 900.1722 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 0.739981 -0.396374 -0.349488 -0.400583 -0.824393 0.506120 0.506032 0.466467 0.448971 0.440859 -0.924992 0.478674 -0.878017 0.450263 0.464194 0.454399 -0.846197 0.462425 -0.893799 0.434231 -0.869154 0.470338 -0.895539 0.442012 0.456309 -0.860311 0.453179 0.442509 -0.868556 0.427900 0.462539 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 4.2600 9.3964 9.3495 9.4006 8.8244 0.4939 0.4940 0.5335 0.5510 0.5591 8.9250 0.5213 8.8780 0.5497 0.5358 0.5456 8.8462 0.5376 8.8938 0.5658 8.8692 0.5297 8.8955 0.5580 0.5437 8.8603 0.5468 0.5575 8.8686 0.5721 0.5375 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 0.7400 -0.3964 -0.3495 -0.4006 -0.8244 0.5061 0.5060 0.4665 0.4490 0.4409 -0.9250 0.4787 -0.8780 0.4503 0.4642 0.4544 -0.8462 0.4624 -0.8938 0.4342 -0.8692 0.4703 -0.8955 0.4420 0.4563 -0.8603 0.4532 0.4425 -0.8686 0.4279 0.4625 3.6095 1.0194 1.0692 1.0031 1.7976 0.7714 0.7689 0.8079 0.7834 0.7890 1.6718 0.7998 1.6962 0.8123 0.8037 0.8139 1.7049 0.7906 1.6704 0.7946 1.6885 0.7926 1.6586 0.8161 0.8159 1.6826 0.8053 0.7936 1.6740 0.7980 0.8090 3.6095 1.0194 1.0692 1.0031 1.7976 0.7714 0.7689 0.8079 0.7834 0.7890 1.6718 0.7998 1.6962 0.8123 0.8037 0.8139 1.7049 0.7906 1.6704 0.7946 1.6885 0.7926 1.6586 0.8161 0.8159 1.6826 0.8053 0.7936 1.6740 0.7980 0.8090 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8798 1.0340 0.8919 0.7132 0.5183 0.5057 0.2453 0.2508 0.5940 0.2099 0.7774 0.7871 0.6072 0.6713 0.1872 0.7105 0.6910 0.1005 0.1270 0.1205 0.7306 0.1483 0.7910 0.6874 0.7312 0.6715 0.1447 0.7174 0.7770 0.7976 0.6597 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 18 15 18 16 17 16 30 18 19 20 21 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013654226 -1010.458437052602 -9.84879 8.99043 -0.85836 18.40850 -17.45080 0.95771 -0.31044 0.57878 0.26834 1.31377 3.33933 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:.8228,-1.5553,.1721;-.3732,-2.2593,-.0431;1.6522,-2.2433,1.013;1.4212,-1.285,-1.0572;.5202,-.2095,.7966;-.21,-.1033,1.5135;.4695,.6078,.169;-2.5591,1.8353,.0352;3.6836,-.1706,.8301;-3.4634,-2.3007,1.0579;.3332,1.8466,-.6328;1.1977,2.3289,-.5182;-1.4062,.2739,2.3608;-2.094,-.3589,2.0951;-.39,2.3351,-.1915;-1.6892,1.1301,1.9861;3.7789,.2385,-.034;3.2341,-.3097,-.6095;-2.0107,2.4022,.6594;-2.5003,3.2129,.8094;-2.912,-1.5536,.8181;-2.0835,-1.9218,.4726;-3.245,.7722,-.9271;-3.3669,-.0476,-.4288;-2.5791,.5594,-1.6158;-1.0964,.2961,-2.5657;-.4722,.8996,-2.1357;-.6889,-.57,-2.4874;2.7404,2.7427,-.2037;3.2225,3.1963,-.8974;3.1906,1.8767,-.0832; 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 1093.6587231919 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 1.792e-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 0.018 sec Total time needed 0.035 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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