Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7171,.7327,-1.7468;-.3601,1.2856,-1.0348;-1.6799,.7135,-1.5688;2.6795,-.0958,.7051;-1.6712,-.4229,1.3484;-1.2043,-1.1096,.8541;-3.252,.4081,-.7206;-2.8408,.0801,.1082;-1.0444,.3195,1.3508;-3.7858,1.1628,-.4672;2.6946,.8489,.9979;3.3003,1.288,.3971;-.0108,-1.6374,-.8668;-.2937,-2.3058,-1.4936;-.2439,-.7563,-1.279;2.5053,-1.6453,.0883;1.6111,-1.6928,-.3214;2.508,-2.308,.7852;.2004,1.6989,.8111;1.1436,1.4068,.9074;.1333,2.5418,1.2623; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.0906984861 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 3.105e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7171,.7327,-1.7468;-.3601,1.2856,-1.0348;-1.6799,.7135,-1.5688;2.6795,-.0958,.7051;-1.6712,-.4229,1.3484;-1.2043,-1.1096,.8541;-3.252,.4081,-.7206;-2.8408,.0801,.1082;-1.0444,.3195,1.3508;-3.7858,1.1628,-.4672;2.6946,.8489,.9979;3.3003,1.288,.3971;-.0108,-1.6374,-.8668;-.2937,-2.3058,-1.4936;-.2439,-.7563,-1.279;2.5053,-1.6453,.0883;1.6111,-1.6928,-.3214;2.508,-2.308,.7852;.2004,1.6989,.8111;1.1436,1.4068,.9074;.1333,2.5418,1.2623; -533.96643592 385.09069849 -919.05713440 -1503.39762170 584.34048730 -1064.72698478 530.76054886 2.00604018 34.999940613629 34.999940613629 69.999881227259 -35.077082183999 -3.124707759658 -38.201789943657 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 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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 -530.3714 -530.3578 -530.2158 -530.1862 -529.8027 -529.8010 -529.7484 -30.6371 -30.3982 -30.2572 -29.9512 -29.8206 -29.6931 -29.4243 -16.4480 -16.3054 -16.1512 -16.0936 -15.8938 -15.5770 -15.4615 -13.3475 -13.2754 -12.2770 -12.1183 -11.9278 -11.7102 -11.1632 -10.2880 -10.2273 -10.0770 -9.9785 -9.7854 -9.5647 -9.4857 2.6578 3.7465 3.7977 4.3272 4.6526 5.7240 6.1908 7.6933 7.7441 8.4005 8.9386 9.1514 9.7707 10.0087 21.8961 22.6340 22.8717 23.5586 23.9108 24.2842 24.7495 24.9910 25.3755 25.5534 25.8808 26.2172 26.8636 27.2515 27.4219 27.5889 27.9598 28.4897 29.2893 29.5348 30.0910 30.9633 31.4817 31.9446 32.1284 32.6198 32.9582 33.4766 33.5673 34.2382 34.7571 35.6865 36.7694 37.0091 38.2855 46.6462 47.4637 48.0273 48.1006 48.2849 48.4330 48.5760 48.6001 48.6362 48.6633 48.8206 48.8609 48.9191 49.0529 49.1676 49.3768 49.4088 49.5037 49.6050 50.4031 51.0396 52.4293 52.6942 53.4083 53.6525 54.1823 54.6253 55.0988 66.8812 68.1294 68.6334 69.0078 69.2999 69.7193 70.0455 73.7327 73.9954 74.4298 74.5856 75.4249 76.2075 76.6639 687.3366 688.0453 691.6370 692.8467 694.6631 695.4401 696.4607 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890373 0.438596 0.447773 0.462144 -0.874153 0.430567 -0.868284 0.444898 0.438889 0.413163 -0.876430 0.420928 -0.891618 0.428465 0.462699 -0.871680 0.461962 0.420685 -0.887758 0.465580 0.423947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8904 0.5614 0.5522 0.5379 8.8742 0.5694 8.8683 0.5551 0.5611 0.5868 8.8764 0.5791 8.8916 0.5715 0.5373 8.8717 0.5380 0.5793 8.8878 0.5344 0.5761 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8904 0.4386 0.4478 0.4621 -0.8742 0.4306 -0.8683 0.4449 0.4389 0.4132 -0.8764 0.4209 -0.8916 0.4285 0.4627 -0.8717 0.4620 0.4207 -0.8878 0.4656 0.4239 1.6663 0.8214 0.8238 0.8118 1.6651 0.8214 1.6505 0.8268 0.8248 0.8099 1.6575 0.8030 1.6597 0.7982 0.8150 1.6621 0.8099 0.8032 1.6604 0.8095 0.8015 1.6663 0.8214 0.8238 0.8118 1.6651 0.8214 1.6505 0.8268 0.8248 0.8099 1.6575 0.8030 1.6597 0.7982 0.8150 1.6621 0.8099 0.8032 1.6604 0.8095 0.8015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7267 0.6848 0.2068 0.1392 0.6424 0.1702 0.7531 0.1536 0.7187 0.6721 0.8095 0.1048 0.8032 0.1794 0.7959 0.6051 0.1507 0.6577 0.8033 0.6281 0.7993 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007172360 -533.916165249947 0.35318 0.09973 0.45290 0.46926 -0.10606 0.36320 0.31816 -0.04324 0.27493 0.64235 1.63274 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7149,.7326,-1.7481;-.3603,1.2825,-1.0326;-1.6771,.7048,-1.5684;2.6771,-.0956,.7038;-1.6701,-.4238,1.3523;-1.2084,-1.1064,.8491;-3.2511,.4097,-.7197;-2.8364,.0781,.1059;-1.0468,.3214,1.3479;-3.7828,1.1639,-.4626;2.6944,.8481,.9984;3.2987,1.2878,.3976;-.0111,-1.6386,-.8663;-.2955,-2.3049,-1.4945;-.2407,-.7552,-1.2765;2.5041,-1.6447,.0876;1.6101,-1.6902,-.3209;2.5056,-2.3051,.7828;.2003,1.6985,.8124;1.1443,1.4082,.9061;.1327,2.5417,1.2626; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.1394812556 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.009 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7149,.7326,-1.7481;-.3603,1.2825,-1.0326;-1.6771,.7048,-1.5684;2.6771,-.0956,.7038;-1.6701,-.4238,1.3523;-1.2084,-1.1064,.8491;-3.2511,.4097,-.7197;-2.8364,.0781,.1059;-1.0468,.3214,1.3479;-3.7828,1.1639,-.4626;2.6944,.8481,.9984;3.2987,1.2878,.3976;-.0111,-1.6386,-.8663;-.2955,-2.3049,-1.4945;-.2407,-.7552,-1.2765;2.5041,-1.6447,.0876;1.6101,-1.6902,-.3209;2.5056,-2.3051,.7828;.2003,1.6985,.8124;1.1443,1.4082,.9061;.1327,2.5417,1.2626; -533.96645605 385.13948126 -919.10593731 -1503.46449973 584.35856242 -1064.73744133 530.77098528 2.00602043 34.999944189884 34.999944189884 69.999888379767 -35.078473310347 -3.124825992310 -38.203299302656 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3852 -530.3661 -530.2098 -530.1875 -529.8131 -529.8085 -529.7657 -30.6520 -30.4099 -30.2742 -29.9658 -29.8349 -29.7084 -29.4401 -16.4613 -16.3238 -16.1672 -16.1050 -15.9169 -15.5905 -15.4760 -13.3550 -13.2850 -12.2827 -12.1285 -11.9345 -11.7232 -11.1773 -10.2971 -10.2358 -10.0829 -9.9857 -9.7911 -9.5832 -9.5006 2.6515 3.7451 3.8009 4.3259 4.6641 5.7294 6.1858 7.6931 7.7506 8.4006 8.9381 9.1467 9.7615 10.0071 21.8981 22.6250 22.8708 23.5579 23.9250 24.2759 24.7469 24.9955 25.3875 25.5481 25.8800 26.2239 26.8819 27.2515 27.4190 27.5761 27.9600 28.4683 29.2782 29.5237 30.0639 30.9658 31.4725 31.9498 32.1238 32.6164 32.9800 33.4953 33.5710 34.2373 34.7482 35.7003 36.7722 37.0522 38.3217 46.6396 47.4626 48.0083 48.0897 48.2741 48.4237 48.5653 48.5875 48.6280 48.6561 48.8049 48.8505 48.9111 49.0407 49.1527 49.3888 49.4023 49.4900 49.6017 50.3994 51.0277 52.4338 52.6946 53.3939 53.6533 54.1802 54.6155 55.1166 66.9325 68.1311 68.6778 69.0592 69.2852 69.7127 70.0319 73.7819 74.0415 74.4276 74.6196 75.4361 76.1910 76.6820 687.3300 688.0578 691.6531 692.8668 694.6795 695.4545 696.4669 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890132 0.438518 0.447748 0.462163 -0.873971 0.430404 -0.868500 0.444235 0.438825 0.413731 -0.876397 0.420973 -0.891617 0.428793 0.462129 -0.871937 0.462033 0.421097 -0.887911 0.465605 0.424211 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8901 0.5615 0.5523 0.5378 8.8740 0.5696 8.8685 0.5558 0.5612 0.5863 8.8764 0.5790 8.8916 0.5712 0.5379 8.8719 0.5380 0.5789 8.8879 0.5344 0.5758 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8901 0.4385 0.4477 0.4622 -0.8740 0.4304 -0.8685 0.4442 0.4388 0.4137 -0.8764 0.4210 -0.8916 0.4288 0.4621 -0.8719 0.4620 0.4211 -0.8879 0.4656 0.4242 1.6669 0.8216 0.8239 0.8118 1.6656 0.8216 1.6502 0.8277 0.8250 0.8095 1.6576 0.8029 1.6597 0.7980 0.8155 1.6621 0.8099 0.8028 1.6604 0.8096 0.8013 1.6669 0.8216 0.8239 0.8118 1.6656 0.8216 1.6502 0.8277 0.8250 0.8095 1.6576 0.8029 1.6597 0.7980 0.8155 1.6621 0.8099 0.8028 1.6604 0.8096 0.8013 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7265 0.6848 0.2075 0.1392 0.6422 0.1704 0.7529 0.1544 0.7186 0.6721 0.8091 0.1050 0.8032 0.1797 0.7956 0.6049 0.1506 0.6579 0.8030 0.6277 0.7991 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007178392 -533.916183523826 0.34730 0.10205 0.44934 0.47206 -0.10610 0.36597 0.30568 -0.04071 0.26498 0.63722 1.61969 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7131,.7316,-1.747;-.3577,1.2836,-1.0335;-1.6757,.7088,-1.5693;2.676,-.0949,.7028;-1.6688,-.4237,1.3496;-1.2053,-1.1082,.8513;-3.2482,.4092,-.719;-2.8367,.0782,.108;-1.0435,.3198,1.3499;-3.7791,1.1645,-.4649;2.6932,.8486,.9975;3.2968,1.2892,.3972;-.0136,-1.6399,-.8653;-.2973,-2.3065,-1.4935;-.2409,-.7567,-1.2772;2.5016,-1.643,.0865;1.6076,-1.6902,-.3207;2.5048,-2.3021,.7816;.1997,1.6987,.81;1.1418,1.4048,.9109;.1307,2.5409,1.2619; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.3395024871 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 3.098e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7131,.7316,-1.747;-.3577,1.2836,-1.0335;-1.6757,.7088,-1.5693;2.676,-.0949,.7028;-1.6688,-.4237,1.3496;-1.2053,-1.1082,.8513;-3.2482,.4092,-.719;-2.8367,.0782,.108;-1.0435,.3198,1.3499;-3.7791,1.1645,-.4649;2.6932,.8486,.9975;3.2968,1.2892,.3972;-.0136,-1.6399,-.8653;-.2973,-2.3065,-1.4935;-.2409,-.7567,-1.2772;2.5016,-1.643,.0865;1.6076,-1.6902,-.3207;2.5048,-2.3021,.7816;.1997,1.6987,.81;1.1418,1.4048,.9109;.1307,2.5409,1.2619; -533.96650414 385.33950249 -919.30600662 -1503.87392369 584.56791707 -1064.74455566 530.77805153 2.00600713 34.999942121274 34.999942121274 69.999884242548 -35.079541182412 -3.124990289857 -38.204531472269 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 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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 -530.3775 -530.3648 -530.2075 -530.1841 -529.8013 -529.7987 -529.7526 -30.6529 -30.4067 -30.2755 -29.9610 -29.8363 -29.7017 -29.4313 -16.4630 -16.3244 -16.1681 -16.1091 -15.9075 -15.5889 -15.4710 -13.3539 -13.2834 -12.2783 -12.1232 -11.9321 -11.7161 -11.1683 -10.2954 -10.2337 -10.0820 -9.9839 -9.7872 -9.5708 -9.4887 2.6594 3.7500 3.8109 4.3342 4.6708 5.7371 6.1957 7.7002 7.7606 8.4135 8.9472 9.1585 9.7712 10.0144 21.8993 22.6293 22.8735 23.5651 23.9126 24.2828 24.7475 24.9925 25.3813 25.5469 25.8893 26.2293 26.8831 27.2524 27.4226 27.5866 27.9639 28.4835 29.2987 29.5442 30.0801 30.9716 31.4847 31.9553 32.1327 32.6212 32.9830 33.4950 33.5756 34.2508 34.7557 35.7001 36.7801 37.0344 38.3056 46.6507 47.4710 48.0216 48.0879 48.2792 48.4206 48.5650 48.5917 48.6315 48.6544 48.8129 48.8501 48.9169 49.0467 49.1615 49.3819 49.4041 49.4997 49.6030 50.4088 51.0338 52.4313 52.7032 53.3940 53.6504 54.1903 54.6223 55.1045 66.9210 68.1428 68.7018 69.0795 69.3176 69.7321 70.0412 73.7869 74.0295 74.4773 74.6358 75.4651 76.2054 76.6846 687.3432 688.0698 691.6552 692.8683 694.6840 695.4544 696.4693 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890416 0.438755 0.447785 0.462232 -0.874347 0.430692 -0.868599 0.444759 0.438726 0.413428 -0.876708 0.421127 -0.891681 0.428709 0.462482 -0.872087 0.462004 0.421155 -0.887880 0.465719 0.424145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8904 0.5612 0.5522 0.5378 8.8743 0.5693 8.8686 0.5552 0.5613 0.5866 8.8767 0.5789 8.8917 0.5713 0.5375 8.8721 0.5380 0.5788 8.8879 0.5343 0.5759 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8904 0.4388 0.4478 0.4622 -0.8743 0.4307 -0.8686 0.4448 0.4387 0.4134 -0.8767 0.4211 -0.8917 0.4287 0.4625 -0.8721 0.4620 0.4212 -0.8879 0.4657 0.4241 1.6665 0.8214 0.8238 0.8117 1.6650 0.8214 1.6501 0.8271 0.8251 0.8097 1.6572 0.8028 1.6598 0.7980 0.8151 1.6619 0.8100 0.8027 1.6606 0.8094 0.8013 1.6665 0.8214 0.8238 0.8117 1.6650 0.8214 1.6501 0.8271 0.8251 0.8097 1.6572 0.8028 1.6598 0.7980 0.8151 1.6619 0.8100 0.8027 1.6606 0.8094 0.8013 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7263 0.6848 0.2073 0.1391 0.6421 0.1704 0.7526 0.1540 0.7186 0.6720 0.8093 0.1051 0.8031 0.1796 0.7957 0.6048 0.1509 0.6577 0.8029 0.6277 0.7991 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007182831 -533.916185037350 0.34956 0.10204 0.45161 0.47280 -0.10662 0.36619 0.31595 -0.04257 0.27338 0.64248 1.63305 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0323;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.3964684561 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 3.095e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0323;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; -533.96652438 385.39646846 -919.36299284 -1503.98943429 584.62644145 -1064.74287457 530.77635019 2.00601039 34.999942692625 34.999942692625 69.999885385250 -35.079314880730 -3.125002849382 -38.204317730112 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3758 -530.3642 -530.2069 -530.1837 -529.8007 -529.7950 -529.7560 -30.6519 -30.4065 -30.2735 -29.9588 -29.8341 -29.7000 -29.4310 -16.4613 -16.3228 -16.1664 -16.1112 -15.9060 -15.5875 -15.4717 -13.3520 -13.2825 -12.2768 -12.1238 -11.9296 -11.7149 -11.1673 -10.2921 -10.2309 -10.0831 -9.9849 -9.7863 -9.5722 -9.4876 2.6599 3.7492 3.8096 4.3335 4.6681 5.7416 6.1913 7.7059 7.7636 8.4114 8.9536 9.1578 9.7742 10.0193 21.8965 22.6297 22.8754 23.5642 23.9116 24.2845 24.7513 24.9882 25.3814 25.5457 25.8858 26.2290 26.8848 27.2511 27.4182 27.5877 27.9603 28.4868 29.2914 29.5467 30.0783 30.9756 31.4871 31.9541 32.1392 32.6136 32.9756 33.4941 33.5836 34.2489 34.7592 35.7004 36.7973 37.0441 38.3036 46.6563 47.4795 48.0259 48.0904 48.2805 48.4223 48.5631 48.5946 48.6283 48.6591 48.8152 48.8511 48.9161 49.0463 49.1609 49.3855 49.4074 49.5002 49.6064 50.4073 51.0285 52.4259 52.6983 53.3967 53.6551 54.1870 54.6183 55.1068 66.9322 68.1418 68.7008 69.0804 69.3198 69.7400 70.0485 73.7862 74.0295 74.4716 74.6347 75.4492 76.2202 76.7234 687.3437 688.0721 691.6595 692.8780 694.6888 695.4687 696.4747 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890301 0.438547 0.447721 0.462330 -0.874456 0.430672 -0.868570 0.444683 0.439015 0.413365 -0.876457 0.420940 -0.891645 0.428647 0.462515 -0.872100 0.462107 0.421129 -0.887868 0.465629 0.424098 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8903 0.5615 0.5523 0.5377 8.8745 0.5693 8.8686 0.5553 0.5610 0.5866 8.8765 0.5791 8.8916 0.5714 0.5375 8.8721 0.5379 0.5789 8.8879 0.5344 0.5759 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8903 0.4385 0.4477 0.4623 -0.8745 0.4307 -0.8686 0.4447 0.4390 0.4134 -0.8765 0.4209 -0.8916 0.4286 0.4625 -0.8721 0.4621 0.4211 -0.8879 0.4656 0.4241 1.6666 0.8216 0.8239 0.8117 1.6651 0.8214 1.6501 0.8272 0.8248 0.8097 1.6575 0.8029 1.6598 0.7981 0.8151 1.6619 0.8099 0.8027 1.6605 0.8095 0.8014 1.6666 0.8216 0.8239 0.8117 1.6651 0.8214 1.6501 0.8272 0.8248 0.8097 1.6575 0.8029 1.6598 0.7981 0.8151 1.6619 0.8099 0.8027 1.6605 0.8095 0.8014 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7263 0.6848 0.2073 0.1392 0.6419 0.1705 0.7526 0.1543 0.7184 0.6718 0.8094 0.1051 0.8032 0.1800 0.7957 0.6046 0.1509 0.6576 0.8029 0.6274 0.7992 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007184347 -533.916186195889 0.35091 0.10285 0.45375 0.48025 -0.10845 0.37180 0.30635 -0.04059 0.26576 0.64402 1.63696 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0323;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.3964684561 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 3.095e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7111,.7316,-1.7464;-.3555,1.2828,-1.0323;-1.6738,.7097,-1.5688;2.6751,-.0945,.7023;-1.6683,-.4253,1.3502;-1.2046,-1.1095,.8514;-3.2466,.409,-.7188;-2.8348,.0792,.1086;-1.0436,.3187,1.3504;-3.7768,1.1653,-.4657;2.6921,.8487,.9982;3.2961,1.2902,.3987;-.0145,-1.6405,-.8657;-.2988,-2.3081,-1.4926;-.2438,-.7581,-1.2781;2.5003,-1.6419,.0858;1.6065,-1.6904,-.3218;2.5045,-2.3013,.7812;.1984,1.6969,.8129;1.1433,1.4094,.9059;.1284,2.5409,1.2613; 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