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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7814,-.1241,.0073;.2294,-.7209,.6534;.2338,.1545,-.8358;-1.3359,-.2136,4.4767;-1.2776,.0459,-2.2286;-1.1033,3.775,-2.0001;2.9999,-1.3226,-.6105;3.1532,-1.6792,-1.4891;-.5957,-1.5485,1.5095;-1.0097,-1.1544,2.3121;3.8334,-.945,-.318;-.2757,-2.42,1.7522;-.4654,.5203,-2.0342;-.6403,1.4732,-2.2221;-1.7624,-.5191,3.6734;-2.6716,-.7227,3.9033;-1.0611,3.0414,-2.6175;-.8408,3.4147,-3.4743;1.6401,-.5687,-.2536; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.6231649686 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 2.285e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7814,-.1241,.0073;.2294,-.7209,.6534;.2338,.1545,-.8358;-1.3359,-.2136,4.4767;-1.2776,.0459,-2.2286;-1.1033,3.775,-2.0001;2.9999,-1.3226,-.6105;3.1532,-1.6792,-1.4891;-.5957,-1.5485,1.5095;-1.0097,-1.1544,2.3121;3.8334,-.945,-.318;-.2757,-2.42,1.7522;-.4654,.5203,-2.0342;-.6403,1.4732,-2.2221;-1.7624,-.5191,3.6734;-2.6716,-.7227,3.9033;-1.0611,3.0414,-2.6175;-.8408,3.4147,-3.4743;1.6401,-.5687,-.2536; -458.05320055 269.62316497 -727.67636552 -1158.50567440 430.82930888 -913.37209864 455.31889809 2.00600525 30.000003493573 30.000003493573 60.000006987146 -30.117192157246 -2.678009792198 -32.795201949445 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 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 -535.0559 -534.7567 -534.1678 -534.1599 -534.1541 -534.1457 -35.6003 -34.7056 -34.3765 -34.2795 -33.9593 -33.8372 -21.2319 -21.2067 -20.5744 -20.1929 -20.1595 -20.0384 -20.0355 -17.5908 -16.6780 -16.5511 -15.9113 -15.3417 -15.0997 -14.5485 -14.1487 -14.0204 -13.9494 -13.9238 -0.6120 -0.2132 -0.1860 0.7247 1.0120 1.8960 2.3032 2.3085 3.1269 4.8881 5.2178 6.6066 7.2665 17.6336 17.8165 18.3793 19.2219 19.6020 19.6545 20.1469 20.5667 21.8030 21.8118 22.0390 22.3420 22.7676 22.9366 23.3215 23.4297 24.1118 24.2987 24.6700 27.4355 27.9186 27.9950 28.1737 28.4681 28.8385 29.2118 29.5111 30.0685 30.7227 33.2083 34.5020 42.5031 43.1668 43.2456 44.2173 44.2525 44.4553 44.5905 44.6654 44.7006 44.7772 44.8447 44.8524 44.8651 45.1219 45.1578 45.5422 45.7934 46.2986 46.9677 48.4035 48.7247 49.7141 49.7641 61.3436 61.8288 61.8500 65.0553 65.3328 68.3366 68.8941 68.8987 70.0567 71.9346 72.1556 75.0011 76.4377 682.6535 684.1665 685.1417 689.3949 691.0189 694.3342 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896902 0.511272 0.511907 0.454897 0.453971 0.454613 -0.829094 0.462362 -0.882646 0.489509 0.463442 0.452322 -0.881878 0.489139 -0.833956 0.455773 -0.831885 0.456134 0.501020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8969 0.4887 0.4881 0.5451 0.5460 0.5454 8.8291 0.5376 8.8826 0.5105 0.5366 0.5477 8.8819 0.5109 8.8340 0.5442 8.8319 0.5439 0.4990 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 1.0000 -0.8969 0.5113 0.5119 0.4549 0.4540 0.4546 -0.8291 0.4624 -0.8826 0.4895 0.4634 0.4523 -0.8819 0.4891 -0.8340 0.4558 -0.8319 0.4561 0.5010 1.6827 0.7625 0.7606 0.7760 0.7773 0.7762 1.7282 0.7695 1.6768 0.7838 0.7685 0.7791 1.6797 0.7849 1.7066 0.7751 1.7112 0.7747 0.7767 1.6827 0.7625 0.7606 0.7760 0.7773 0.7762 1.7282 0.7695 1.6768 0.7838 0.7685 0.7791 1.6797 0.7849 1.7066 0.7751 1.7112 0.7747 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5153 0.5911 0.2360 0.2413 0.7748 0.7755 0.7750 0.7684 0.7675 0.1809 0.6339 0.7765 0.1469 0.6309 0.1514 0.7742 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004537524 -458.019235961196 0.13094 0.26935 0.40029 0.27713 -0.06647 0.21066 0.35618 -0.07022 0.28596 0.53515 1.36024 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7803,-.1223,.0077;.2288,-.7199,.6536;.2329,.1541,-.8361;-1.3334,-.2166,4.4776;-1.2769,.0456,-2.2302;-1.1037,3.7744,-2.0014;2.9987,-1.3224,-.609;3.1515,-1.6789,-1.4881;-.5962,-1.5481,1.5094;-1.0107,-1.1546,2.3122;3.833,-.9459,-.3164;-.2763,-2.4206,1.7507;-.465,.5204,-2.0351;-.6395,1.4732,-2.2241;-1.7606,-.52,3.674;-2.6699,-.7221,3.9041;-1.0612,3.041,-2.6185;-.84,3.4151,-3.4741;1.6398,-.5664,-.2522; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.6370373366 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 2.285e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7803,-.1223,.0077;.2288,-.7199,.6536;.2329,.1541,-.8361;-1.3334,-.2166,4.4776;-1.2769,.0456,-2.2302;-1.1037,3.7744,-2.0014;2.9987,-1.3224,-.609;3.1515,-1.6789,-1.4881;-.5962,-1.5481,1.5094;-1.0107,-1.1546,2.3122;3.833,-.9459,-.3164;-.2763,-2.4206,1.7507;-.465,.5204,-2.0351;-.6395,1.4732,-2.2241;-1.7606,-.52,3.674;-2.6699,-.7221,3.9041;-1.0612,3.041,-2.6185;-.84,3.4151,-3.4741;1.6398,-.5664,-.2522; -458.05321033 269.63703734 -727.69024767 -1158.53402523 430.84377756 -913.37192179 455.31871146 2.00600568 30.000003645409 30.000003645409 60.000007290818 -30.117144224951 -2.678015829043 -32.795160053994 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 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 -535.0559 -534.7524 -534.1786 -534.1599 -534.1584 -534.1362 -35.5985 -34.7006 -34.3787 -34.2841 -33.9605 -33.8350 -21.2276 -21.2043 -20.5698 -20.1894 -20.1602 -20.0447 -20.0381 -17.5887 -16.6809 -16.5513 -15.9121 -15.3404 -15.0997 -14.5459 -14.1454 -14.0175 -13.9550 -13.9270 -0.6136 -0.2132 -0.1847 0.7244 1.0109 1.8934 2.3058 2.3084 3.1255 4.8909 5.2196 6.6068 7.2682 17.6363 17.8165 18.3799 19.2256 19.5968 19.6505 20.1467 20.5671 21.7977 21.8100 22.0421 22.3378 22.7674 22.9453 23.3231 23.4302 24.1123 24.2973 24.6696 27.4382 27.9165 27.9964 28.1724 28.4685 28.8439 29.2109 29.5095 30.0681 30.7253 33.2061 34.5082 42.5038 43.1683 43.2464 44.2201 44.2544 44.4544 44.5938 44.6681 44.7057 44.7805 44.8404 44.8515 44.8651 45.1133 45.1552 45.5388 45.7916 46.3013 46.9651 48.4036 48.7240 49.7135 49.7648 61.3359 61.8400 61.8517 65.0559 65.3206 68.3261 68.9021 68.9120 70.0455 71.9518 72.1651 74.9975 76.4358 682.6529 684.1643 685.1421 689.3993 691.0252 694.3363 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896829 0.511231 0.511890 0.454928 0.453957 0.454633 -0.829067 0.462341 -0.882670 0.489539 0.463437 0.452301 -0.881919 0.489192 -0.833946 0.455789 -0.831905 0.456122 0.500975 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8968 0.4888 0.4881 0.5451 0.5460 0.5454 8.8291 0.5377 8.8827 0.5105 0.5366 0.5477 8.8819 0.5108 8.8339 0.5442 8.8319 0.5439 0.4990 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 1.0000 -0.8968 0.5112 0.5119 0.4549 0.4540 0.4546 -0.8291 0.4623 -0.8827 0.4895 0.4634 0.4523 -0.8819 0.4892 -0.8339 0.4558 -0.8319 0.4561 0.5010 1.6828 0.7625 0.7606 0.7759 0.7773 0.7762 1.7282 0.7695 1.6768 0.7838 0.7685 0.7792 1.6796 0.7848 1.7067 0.7750 1.7113 0.7747 0.7767 1.6828 0.7625 0.7606 0.7759 0.7773 0.7762 1.7282 0.7695 1.6768 0.7838 0.7685 0.7792 1.6796 0.7848 1.7067 0.7750 1.7113 0.7747 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5153 0.5911 0.2360 0.2413 0.7748 0.7755 0.7750 0.7684 0.7675 0.1808 0.6337 0.7765 0.1470 0.6309 0.1514 0.7741 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004537941 -458.019242142124 0.13261 0.26883 0.40144 0.27366 -0.06575 0.20791 0.35516 -0.06939 0.28577 0.53483 1.35944 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7797,-.1213,.0079;.227,-.7186,.6534;.2331,.1571,-.8358;-1.3314,-.2164,4.4775;-1.2759,.0449,-2.2305;-1.1027,3.7748,-2.0029;2.9978,-1.3231,-.6069;3.1509,-1.6792,-1.4861;-.5975,-1.548,1.5084;-1.011,-1.1547,2.3119;3.8316,-.9451,-.3147;-.2764,-2.4204,1.7491;-.4644,.5206,-2.0361;-.6399,1.4733,-2.2247;-1.7586,-.5218,3.6747;-2.6675,-.7246,3.9059;-1.0604,3.0411,-2.6194;-.8406,3.4152,-3.4752;1.6379,-.5675,-.2526; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.6504440303 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 2.286e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7797,-.1213,.0079;.227,-.7186,.6534;.2331,.1571,-.8358;-1.3314,-.2164,4.4775;-1.2759,.0449,-2.2305;-1.1027,3.7748,-2.0029;2.9978,-1.3231,-.6069;3.1509,-1.6792,-1.4861;-.5975,-1.548,1.5084;-1.011,-1.1547,2.3119;3.8316,-.9451,-.3147;-.2764,-2.4204,1.7491;-.4644,.5206,-2.0361;-.6399,1.4733,-2.2247;-1.7586,-.5218,3.6747;-2.6675,-.7246,3.9059;-1.0604,3.0411,-2.6194;-.8406,3.4152,-3.4752;1.6379,-.5675,-.2526; -458.05321268 269.65044403 -727.70365671 -1158.55941650 430.85575979 -913.37181754 455.31860485 2.00600592 30.000003460027 30.000003460027 60.000006920054 -30.117120887695 -2.678021698674 -32.795142586369 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 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 -535.0586 -534.7599 -534.1656 -534.1602 -534.1564 -534.1466 -35.6002 -34.7022 -34.3793 -34.2845 -33.9608 -33.8359 -21.2264 -21.2059 -20.5703 -20.1926 -20.1620 -20.0412 -20.0382 -17.5901 -16.6822 -16.5532 -15.9154 -15.3410 -15.0997 -14.5480 -14.1477 -14.0192 -13.9521 -13.9274 -0.6148 -0.2135 -0.1841 0.7234 1.0100 1.8921 2.3075 2.3080 3.1241 4.8918 5.2209 6.6035 7.2649 17.6314 17.8171 18.3805 19.2281 19.5944 19.6473 20.1455 20.5652 21.7944 21.8097 22.0427 22.3367 22.7660 22.9497 23.3236 23.4311 24.1145 24.2968 24.6696 27.4342 27.9173 27.9925 28.1693 28.4757 28.8443 29.2179 29.5117 30.0654 30.7237 33.2079 34.5017 42.5039 43.1668 43.2425 44.2189 44.2496 44.4580 44.5917 44.6648 44.7033 44.7798 44.8424 44.8502 44.8634 45.1136 45.1557 45.5404 45.7912 46.2984 46.9585 48.4033 48.7254 49.7103 49.7589 61.3320 61.8449 61.8516 65.0592 65.3142 68.3214 68.9020 68.9182 70.0388 71.9616 72.1699 74.9959 76.4244 682.6536 684.1708 685.1407 689.4028 691.0261 694.3324 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896810 0.511210 0.511831 0.454949 0.453945 0.454586 -0.829051 0.462337 -0.882773 0.489616 0.463450 0.452320 -0.881911 0.489210 -0.833923 0.455806 -0.831808 0.456084 0.500931 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8968 0.4888 0.4882 0.5451 0.5461 0.5454 8.8291 0.5377 8.8828 0.5104 0.5366 0.5477 8.8819 0.5108 8.8339 0.5442 8.8318 0.5439 0.4991 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 1.0000 -0.8968 0.5112 0.5118 0.4549 0.4539 0.4546 -0.8291 0.4623 -0.8828 0.4896 0.4634 0.4523 -0.8819 0.4892 -0.8339 0.4558 -0.8318 0.4561 0.5009 1.6828 0.7625 0.7607 0.7759 0.7774 0.7762 1.7283 0.7695 1.6767 0.7837 0.7685 0.7792 1.6797 0.7848 1.7068 0.7750 1.7114 0.7747 0.7767 1.6828 0.7625 0.7607 0.7759 0.7774 0.7762 1.7283 0.7695 1.6767 0.7837 0.7685 0.7792 1.6797 0.7848 1.7068 0.7750 1.7114 0.7747 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5220 0.5154 0.5911 0.2361 0.2414 0.7748 0.7755 0.7751 0.7684 0.7674 0.1809 0.6336 0.7764 0.1471 0.6308 0.1514 0.7741 0.7740 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004538755 -458.019239771194 0.13111 0.26811 0.39922 0.27709 -0.06525 0.21184 0.35469 -0.06863 0.28605 0.53486 1.35951 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7785,-.1202,.0081;.2262,-.7187,.6529;.2323,.1572,-.8362;-1.3291,-.2188,4.4786;-1.2758,.0452,-2.2318;-1.1024,3.7748,-2.0037;2.9964,-1.3224,-.6056;3.1497,-1.6794,-1.4843;-.5981,-1.5479,1.5079;-1.0105,-1.1546,2.312;3.8305,-.946,-.3128;-.2771,-2.4201,1.7482;-.4641,.5206,-2.0372;-.6396,1.4734,-2.2253;-1.7569,-.5222,3.6753;-2.6656,-.7259,3.9066;-1.0605,3.041,-2.6206;-.8396,3.4152,-3.4764;1.6376,-.5651,-.2514; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.6662493960 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 2.285e-02 Time for diagonalization 0.003 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 0.011 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7785,-.1202,.0081;.2262,-.7187,.6529;.2323,.1572,-.8362;-1.3291,-.2188,4.4786;-1.2758,.0452,-2.2318;-1.1024,3.7748,-2.0037;2.9964,-1.3224,-.6056;3.1497,-1.6794,-1.4843;-.5981,-1.5479,1.5079;-1.0105,-1.1546,2.312;3.8305,-.946,-.3128;-.2771,-2.4201,1.7482;-.4641,.5206,-2.0372;-.6396,1.4734,-2.2253;-1.7569,-.5222,3.6753;-2.6656,-.7259,3.9066;-1.0605,3.041,-2.6206;-.8396,3.4152,-3.4764;1.6376,-.5651,-.2514; -458.05322021 269.66624940 -727.71946960 -1158.59073479 430.87126519 -913.37203664 455.31881643 2.00600547 30.000003489698 30.000003489698 60.000006979397 -30.117121201023 -2.678028280917 -32.795149481940 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 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 -535.0572 -534.7598 -534.1680 -534.1599 -534.1591 -534.1440 -35.6001 -34.7051 -34.3786 -34.2837 -33.9601 -33.8360 -21.2260 -21.2051 -20.5733 -20.1946 -20.1610 -20.0385 -20.0372 -17.5909 -16.6818 -16.5543 -15.9141 -15.3411 -15.0998 -14.5498 -14.1479 -14.0188 -13.9508 -13.9283 -0.6147 -0.2139 -0.1850 0.7243 1.0112 1.8923 2.3054 2.3064 3.1255 4.8926 5.2212 6.6042 7.2663 17.6315 17.8170 18.3785 19.2303 19.5943 19.6469 20.1458 20.5633 21.7951 21.8095 22.0422 22.3380 22.7658 22.9470 23.3236 23.4317 24.1140 24.2983 24.6720 27.4338 27.9165 27.9897 28.1697 28.4736 28.8434 29.2187 29.5114 30.0664 30.7243 33.2054 34.5074 42.5047 43.1679 43.2417 44.2166 44.2481 44.4582 44.5907 44.6650 44.7020 44.7781 44.8442 44.8494 44.8631 45.1144 45.1536 45.5400 45.7924 46.3000 46.9601 48.4042 48.7243 49.7108 49.7595 61.3355 61.8368 61.8480 65.0587 65.3259 68.3264 68.8973 68.9068 70.0398 71.9649 72.1693 75.0018 76.4285 682.6531 684.1694 685.1409 689.4038 691.0279 694.3350 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896799 0.511191 0.511806 0.454979 0.453942 0.454566 -0.829064 0.462338 -0.882740 0.489638 0.463448 0.452272 -0.881862 0.489178 -0.833923 0.455823 -0.831798 0.456104 0.500900 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8968 0.4888 0.4882 0.5450 0.5461 0.5454 8.8291 0.5377 8.8827 0.5104 0.5366 0.5477 8.8819 0.5108 8.8339 0.5442 8.8318 0.5439 0.4991 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 1.0000 -0.8968 0.5112 0.5118 0.4550 0.4539 0.4546 -0.8291 0.4623 -0.8827 0.4896 0.4634 0.4523 -0.8819 0.4892 -0.8339 0.4558 -0.8318 0.4561 0.5009 1.6828 0.7625 0.7607 0.7759 0.7774 0.7762 1.7282 0.7695 1.6767 0.7837 0.7684 0.7792 1.6798 0.7848 1.7068 0.7750 1.7114 0.7747 0.7768 1.6828 0.7625 0.7607 0.7759 0.7774 0.7762 1.7282 0.7695 1.6767 0.7837 0.7684 0.7792 1.6798 0.7848 1.7068 0.7750 1.7114 0.7747 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5219 0.5153 0.5912 0.2362 0.2414 0.7747 0.7755 0.7751 0.7684 0.7674 0.1809 0.6335 0.7765 0.1472 0.6309 0.1514 0.7741 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004539387 -458.019244822691 0.13487 0.26759 0.40246 0.27344 -0.06514 0.20829 0.35677 -0.06818 0.28859 0.53726 1.36561 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7765,-.1177,.0084;.2244,-.7156,.6539;.2306,.1569,-.837;-1.3244,-.2219,4.4804;-1.2756,.046,-2.2347;-1.1028,3.7747,-2.0057;2.9938,-1.3229,-.6017;3.1469,-1.6787,-1.4808;-.5987,-1.5475,1.5066;-1.0103,-1.1563,2.3122;3.8277,-.946,-.3092;-.2777,-2.42,1.7445;-.4638,.5207,-2.039;-.6374,1.4735,-2.2292;-1.7525,-.5279,3.6782;-2.6629,-.7254,3.9089;-1.0591,3.0411,-2.623;-.8388,3.416,-3.4791;1.6358,-.5629,-.2497; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.6926554946 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 2.284e-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 0.009 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7765,-.1177,.0084;.2244,-.7156,.6539;.2306,.1569,-.837;-1.3244,-.2219,4.4804;-1.2756,.046,-2.2347;-1.1028,3.7747,-2.0057;2.9938,-1.3229,-.6017;3.1469,-1.6787,-1.4808;-.5987,-1.5475,1.5066;-1.0103,-1.1563,2.3122;3.8277,-.946,-.3092;-.2777,-2.42,1.7445;-.4638,.5207,-2.039;-.6374,1.4735,-2.2292;-1.7525,-.5279,3.6782;-2.6629,-.7254,3.9089;-1.0591,3.0411,-2.623;-.8388,3.416,-3.4791;1.6358,-.5629,-.2497; -458.05323024 269.69265549 -727.74588574 -1158.64354413 430.89765839 -913.37250127 455.31927103 2.00600449 30.000003601517 30.000003601517 60.000007203033 -30.117167917524 -2.678048558330 -32.795216475855 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 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 -535.0559 -534.7582 -534.1726 -534.1606 -534.1589 -534.1414 -35.6001 -34.7066 -34.3784 -34.2834 -33.9596 -33.8356 -21.2236 -21.2050 -20.5741 -20.1965 -20.1611 -20.0402 -20.0361 -17.5926 -16.6828 -16.5561 -15.9144 -15.3377 -15.0976 -14.5497 -14.1471 -14.0184 -13.9520 -13.9301 -0.6135 -0.2138 -0.1873 0.7258 1.0130 1.8942 2.3007 2.3043 3.1281 4.8966 5.2236 6.6056 7.2701 17.6286 17.8160 18.3755 19.2350 19.5935 19.6465 20.1442 20.5641 21.7949 21.8087 22.0370 22.3409 22.7654 22.9415 23.3182 23.4315 24.1159 24.3014 24.6712 27.4373 27.9138 27.9879 28.1680 28.4758 28.8475 29.2296 29.5151 30.0664 30.7282 33.2052 34.5066 42.5059 43.1668 43.2423 44.2155 44.2418 44.4586 44.5930 44.6669 44.7023 44.7775 44.8439 44.8496 44.8625 45.1182 45.1616 45.5448 45.7917 46.3034 46.9563 48.4050 48.7250 49.7097 49.7574 61.3408 61.8250 61.8422 65.0583 65.3416 68.3357 68.8890 68.8906 70.0354 71.9867 72.1758 75.0141 76.4335 682.6526 684.1667 685.1435 689.4081 691.0320 694.3383 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896727 0.511188 0.511752 0.455113 0.453947 0.454616 -0.828959 0.462291 -0.882808 0.489744 0.463404 0.452313 -0.881894 0.489210 -0.834126 0.455923 -0.831869 0.456113 0.500768 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8967 0.4888 0.4882 0.5449 0.5461 0.5454 8.8290 0.5377 8.8828 0.5103 0.5366 0.5477 8.8819 0.5108 8.8341 0.5441 8.8319 0.5439 0.4992 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 1.0000 -0.8967 0.5112 0.5118 0.4551 0.4539 0.4546 -0.8290 0.4623 -0.8828 0.4897 0.4634 0.4523 -0.8819 0.4892 -0.8341 0.4559 -0.8319 0.4561 0.5008 1.6829 0.7625 0.7607 0.7758 0.7774 0.7762 1.7284 0.7696 1.6767 0.7835 0.7685 0.7791 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7769 1.6829 0.7625 0.7607 0.7758 0.7774 0.7762 1.7284 0.7696 1.6767 0.7835 0.7685 0.7791 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7769 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5218 0.5154 0.5913 0.2363 0.2414 0.7746 0.7755 0.7750 0.7685 0.7675 0.1809 0.6333 0.7764 0.1472 0.6308 0.1514 0.7740 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004540411 -458.019249342352 0.13240 0.26632 0.39872 0.28144 -0.06527 0.21617 0.35231 -0.06634 0.28597 0.53618 1.36285 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0098;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.042;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2476; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.7188347889 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 2.282e-02 Time for diagonalization 0.004 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 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0098;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.042;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2476; -458.05323644 269.71883479 -727.77207123 -1158.69544830 430.92337707 -913.37281569 455.31957925 2.00600382 30.000003570943 30.000003570943 60.000007141885 -30.117182425136 -2.678065865576 -32.795248290711 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 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 -535.0556 -534.7600 -534.1711 -534.1618 -534.1591 -534.1429 -35.6000 -34.7072 -34.3792 -34.2845 -33.9598 -33.8353 -21.2188 -21.2052 -20.5746 -20.1969 -20.1610 -20.0430 -20.0371 -17.5941 -16.6831 -16.5573 -15.9158 -15.3371 -15.0969 -14.5507 -14.1474 -14.0184 -13.9519 -13.9319 -0.6149 -0.2138 -0.1869 0.7256 1.0120 1.8926 2.3019 2.3038 3.1284 4.8996 5.2255 6.6047 7.2729 17.6252 17.8161 18.3730 19.2430 19.5934 19.6458 20.1426 20.5590 21.7917 21.8103 22.0362 22.3388 22.7664 22.9422 23.3167 23.4317 24.1165 24.3015 24.6712 27.4383 27.9133 27.9868 28.1638 28.4829 28.8556 29.2267 29.5135 30.0608 30.7342 33.2035 34.5077 42.5068 43.1685 43.2391 44.2140 44.2366 44.4619 44.5933 44.6663 44.7031 44.7766 44.8431 44.8482 44.8612 45.1186 45.1656 45.5464 45.7911 46.3053 46.9498 48.4060 48.7270 49.7075 49.7548 61.3381 61.8284 61.8416 65.0625 65.3452 68.3331 68.8875 68.8948 70.0254 72.0009 72.1826 75.0235 76.4368 682.6526 684.1689 685.1442 689.4142 691.0382 694.3413 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896640 0.511165 0.511690 0.455166 0.453939 0.454603 -0.828925 0.462253 -0.882846 0.489847 0.463411 0.452287 -0.881914 0.489222 -0.834163 0.456020 -0.831864 0.456128 0.500620 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8966 0.4888 0.4883 0.5448 0.5461 0.5454 8.8289 0.5377 8.8828 0.5102 0.5366 0.5477 8.8819 0.5108 8.8342 0.5440 8.8319 0.5439 0.4994 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 1.0000 -0.8966 0.5112 0.5117 0.4552 0.4539 0.4546 -0.8289 0.4623 -0.8828 0.4898 0.4634 0.4523 -0.8819 0.4892 -0.8342 0.4560 -0.8319 0.4561 0.5006 1.6830 0.7625 0.7608 0.7758 0.7774 0.7762 1.7284 0.7696 1.6766 0.7834 0.7685 0.7792 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7770 1.6830 0.7625 0.7608 0.7758 0.7774 0.7762 1.7284 0.7696 1.6766 0.7834 0.7685 0.7792 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7770 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5216 0.5155 0.5915 0.2365 0.2414 0.7745 0.7755 0.7751 0.7685 0.7675 0.1809 0.6330 0.7765 0.1474 0.6308 0.1514 0.7739 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004541725 -458.019250658433 0.13538 0.26436 0.39974 0.27965 -0.06443 0.21522 0.34994 -0.06431 0.28563 0.53638 1.36337 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0098;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.042;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2476; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 269.7188347889 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 2.282e-02 Time for diagonalization 0.003 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 0.011 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0098;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.042;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2476; -458.05323294 269.71883479 -727.77206773 -1158.69522808 430.92316035 -913.37258736 455.31935442 2.00600431 30.000003570786 30.000003570786 60.000007141572 -30.117176011885 -2.678065660944 -32.795241672829 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 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 -535.0544 -534.7593 -534.1715 -534.1626 -534.1587 -534.1417 -35.5996 -34.7070 -34.3791 -34.2846 -33.9597 -33.8351 -21.2185 -21.2048 -20.5744 -20.1966 -20.1609 -20.0432 -20.0372 -17.5939 -16.6830 -16.5572 -15.9156 -15.3370 -15.0966 -14.5505 -14.1471 -14.0181 -13.9520 -13.9322 -0.6149 -0.2138 -0.1870 0.7256 1.0120 1.8926 2.3019 2.3037 3.1285 4.8997 5.2257 6.6049 7.2732 17.6255 17.8162 18.3731 19.2432 19.5934 19.6458 20.1426 20.5590 21.7917 21.8104 22.0363 22.3389 22.7663 22.9422 23.3168 23.4317 24.1167 24.3016 24.6713 27.4384 27.9134 27.9867 28.1640 28.4828 28.8557 29.2268 29.5137 30.0609 30.7344 33.2038 34.5079 42.5069 43.1688 43.2394 44.2142 44.2368 44.4620 44.5935 44.6664 44.7033 44.7768 44.8429 44.8482 44.8613 45.1185 45.1655 45.5463 45.7911 46.3056 46.9501 48.4062 48.7272 49.7077 49.7550 61.3383 61.8283 61.8414 65.0626 65.3454 68.3332 68.8873 68.8948 70.0257 72.0011 72.1827 75.0237 76.4371 682.6527 684.1685 685.1445 689.4146 691.0388 694.3422 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.896625 0.511159 0.511685 0.455171 0.453937 0.454606 -0.828917 0.462249 -0.882830 0.489843 0.463408 0.452280 -0.881909 0.489221 -0.834174 0.456025 -0.831871 0.456131 0.500612 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8966 0.4888 0.4883 0.5448 0.5461 0.5454 8.8289 0.5378 8.8828 0.5102 0.5366 0.5477 8.8819 0.5108 8.8342 0.5440 8.8319 0.5439 0.4994 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 1.0000 -0.8966 0.5112 0.5117 0.4552 0.4539 0.4546 -0.8289 0.4622 -0.8828 0.4898 0.4634 0.4523 -0.8819 0.4892 -0.8342 0.4560 -0.8319 0.4561 0.5006 1.6830 0.7625 0.7608 0.7758 0.7774 0.7762 1.7284 0.7696 1.6766 0.7834 0.7685 0.7792 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7771 1.6830 0.7625 0.7608 0.7758 0.7774 0.7762 1.7284 0.7696 1.6766 0.7834 0.7685 0.7792 1.6797 0.7848 1.7067 0.7749 1.7113 0.7747 0.7771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5216 0.5155 0.5915 0.2365 0.2414 0.7745 0.7755 0.7750 0.7685 0.7675 0.1809 0.6330 0.7765 0.1474 0.6308 0.1514 0.7739 0.7739 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004541725 -458.019247156006 0.13538 0.26433 0.39972 0.27965 -0.06441 0.21524 0.34994 -0.06428 0.28567 0.53638 1.36338