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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0469,-1.1801,.4011;-.3291,-.109,.0524;1.034,-1.2667,.3408;1.423,3.4326,-.3855;-1.4992,-3.1649,-1.6955;-3.1458,2.6578,.9699;2.6816,-1.2988,.1814;3.1164,-2.0793,-.1705;-.7008,.9729,-.3025;-1.3355,1.4121,.3192;3.2185,-1.0027,.9216;.0551,1.5911,-.476;-.9669,-3.2412,-.9007;-1.3123,-3.9927,-.411;1.3999,2.5324,-.7184;1.7901,2.5601,-1.5963;-2.353,2.2476,1.325;-2.5717,1.9525,2.2116;-.3701,-1.934,-.0908; 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 279.2416000998 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 2.110e-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 0.016 sec Total time needed 0.020 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0469,-1.1801,.4011;-.3291,-.109,.0524;1.034,-1.2667,.3408;1.423,3.4326,-.3855;-1.4992,-3.1649,-1.6955;-3.1458,2.6578,.9699;2.6816,-1.2988,.1814;3.1164,-2.0793,-.1705;-.7008,.9729,-.3025;-1.3355,1.4121,.3192;3.2185,-1.0027,.9216;.0551,1.5911,-.476;-.9669,-3.2412,-.9007;-1.3123,-3.9927,-.411;1.3999,2.5324,-.7184;1.7901,2.5601,-1.5963;-2.353,2.2476,1.325;-2.5717,1.9525,2.2116;-.3701,-1.934,-.0908; -458.05182678 279.24160010 -737.29342688 -1177.71710925 440.42368237 -913.37436141 455.32253463 2.00599420 30.000006676863 30.000006676863 60.000013353727 -30.115012605476 -2.677294705603 -32.792307311079 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 -534.4618 -534.4420 -534.4350 -534.4278 -534.4092 -534.3997 -35.1974 -34.6254 -34.4367 -34.4150 -34.3036 -33.9156 -20.9457 -20.6918 -20.5184 -20.2741 -20.2541 -20.2477 -20.2401 -17.6117 -16.7868 -16.1695 -16.1245 -15.5811 -14.7553 -14.4253 -14.2594 -14.1879 -14.1619 -14.0459 -0.6189 -0.3020 -0.0935 -0.0167 2.0870 2.0977 2.1019 2.1254 2.4345 4.0348 5.9202 6.1783 7.5448 17.4085 17.9031 18.4934 19.2963 19.4111 19.6331 20.8533 20.9563 21.3162 21.7532 22.3640 22.4750 22.5943 22.7530 22.9583 23.3213 23.8800 24.7050 24.9763 27.2768 27.7787 27.9561 28.1503 28.3293 28.4640 28.5951 29.1818 30.4561 32.1652 33.3997 33.9568 42.3635 43.5039 43.6800 44.2035 44.3361 44.5364 44.5504 44.5542 44.5878 44.6027 44.6997 44.7362 44.7675 44.8666 45.0508 45.1022 45.3973 46.7980 47.3365 48.0012 49.2828 50.0133 50.6320 61.5053 61.5757 61.6364 61.7099 68.4814 68.6332 68.6619 68.7056 68.7943 69.7355 72.8454 73.3835 78.2752 682.6010 684.5187 685.7127 685.9269 691.9260 694.8123 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 -0.911574 0.519130 0.490335 0.456117 0.457332 0.457581 -0.826708 0.456505 -0.913302 0.492078 0.456396 0.489515 -0.830346 0.458217 -0.827234 0.456422 -0.830142 0.456726 0.492951 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 8.9116 0.4809 0.5097 0.5439 0.5427 0.5424 8.8267 0.5435 8.9133 0.5079 0.5436 0.5105 8.8303 0.5418 8.8272 0.5436 8.8301 0.5433 0.5070 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 -0.9116 0.5191 0.4903 0.4561 0.4573 0.4576 -0.8267 0.4565 -0.9133 0.4921 0.4564 0.4895 -0.8303 0.4582 -0.8272 0.4564 -0.8301 0.4567 0.4930 1.6621 0.7369 0.7860 0.7746 0.7738 0.7734 1.7220 0.7743 1.6595 0.7846 0.7742 0.7866 1.7182 0.7729 1.7208 0.7742 1.7176 0.7743 0.7837 1.6621 0.7369 0.7860 0.7746 0.7738 0.7734 1.7220 0.7743 1.6595 0.7846 0.7742 0.7866 1.7182 0.7729 1.7208 0.7742 1.7176 0.7743 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3708 0.6183 0.6168 0.3639 0.1636 0.7741 0.7728 0.7726 0.7737 0.7737 0.6192 0.6204 0.1611 0.1621 0.7721 0.1627 0.7737 0.7733 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 14 12 13 12 18 14 15 16 17 -0.004735419 -458.018332870820 -0.13195 -0.02864 -0.16059 -0.01162 -0.03395 -0.04557 0.01708 0.00524 0.02232 0.16842 0.42809 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1628,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; 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 279.2759388937 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 2.111e-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 0.012 sec Total time needed 0.015 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1628,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; -458.05183221 279.27593889 -737.32777110 -1177.78410805 440.45633695 -913.37908028 455.32724807 2.00598379 30.000006154858 30.000006154858 60.000012309717 -30.115630540295 -2.677369833785 -32.793000374080 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 -534.4577 -534.4457 -534.4321 -534.4306 -534.4069 -534.3989 -35.1965 -34.6289 -34.4406 -34.4190 -34.3058 -33.9156 -20.9416 -20.6935 -20.5205 -20.2747 -20.2590 -20.2502 -20.2427 -17.6137 -16.7891 -16.1702 -16.1260 -15.5809 -14.7541 -14.4249 -14.2617 -14.1880 -14.1630 -14.0469 -0.6161 -0.3010 -0.0912 -0.0159 2.0896 2.0984 2.1046 2.1251 2.4378 4.0427 5.9312 6.1893 7.5430 17.4160 17.9048 18.4871 19.2958 19.4054 19.6302 20.8479 20.9603 21.3090 21.7590 22.3702 22.4817 22.5937 22.7547 22.9635 23.3251 23.8874 24.7050 24.9738 27.2794 27.7818 27.9583 28.1553 28.3310 28.4722 28.5962 29.1851 30.4544 32.1701 33.4047 33.9652 42.3683 43.5058 43.6838 44.2019 44.3329 44.5320 44.5457 44.5535 44.5864 44.6024 44.6960 44.7360 44.7672 44.8661 45.0519 45.1039 45.3993 46.7968 47.3360 48.0007 49.2805 50.0095 50.6275 61.5119 61.5813 61.6408 61.7157 68.5001 68.6410 68.6693 68.7127 68.8081 69.7683 72.8771 73.4144 78.2594 682.6038 684.5216 685.7201 685.9350 691.9403 694.8179 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 -0.911742 0.519070 0.490344 0.456135 0.457275 0.457623 -0.826698 0.456531 -0.913344 0.492092 0.456454 0.489529 -0.830353 0.458266 -0.827186 0.456496 -0.830169 0.456705 0.492973 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 8.9117 0.4809 0.5097 0.5439 0.5427 0.5424 8.8267 0.5435 8.9133 0.5079 0.5435 0.5105 8.8304 0.5417 8.8272 0.5435 8.8302 0.5433 0.5070 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 -0.9117 0.5191 0.4903 0.4561 0.4573 0.4576 -0.8267 0.4565 -0.9133 0.4921 0.4565 0.4895 -0.8304 0.4583 -0.8272 0.4565 -0.8302 0.4567 0.4930 1.6618 0.7369 0.7860 0.7746 0.7738 0.7733 1.7221 0.7742 1.6595 0.7845 0.7741 0.7866 1.7181 0.7728 1.7209 0.7741 1.7175 0.7743 0.7837 1.6618 0.7369 0.7860 0.7746 0.7738 0.7733 1.7221 0.7742 1.6595 0.7845 0.7741 0.7866 1.7181 0.7728 1.7209 0.7741 1.7175 0.7743 0.7837 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3707 0.6181 0.6168 0.3641 0.1638 0.7741 0.7728 0.7726 0.7737 0.7737 0.6192 0.6202 0.1611 0.1623 0.7720 0.1626 0.7737 0.7733 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 16 11 14 12 13 12 18 14 15 16 17 -0.004735773 -458.018334154028 -0.13693 -0.02691 -0.16385 -0.01128 -0.03299 -0.04426 0.01775 0.00490 0.02265 0.17123 0.43522 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1628,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; 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 279.2759388937 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 2.111e-02 Time for diagonalization 0.002 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 0.021 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:1,9,2;15;13;17;7/E:(1,2);;;;/CRV:1.3,2.3,3.2;;;;/rA:19nO3H2HHHHOHO3HHHOHOHOHH/rB:s1;s1;;;;;s7;s2;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.0492,-1.1794,.4016;-.3265,-.1077,.0532;1.036,-1.2666,.342;1.4212,3.4335,-.3849;-1.4955,-3.1628,-1.6967;-3.149,2.6515,.9698;2.6824,-1.3012,.1827;3.1152,-2.0821,-.1712;-.6993,.9734,-.3034;-1.3346,1.4124,.3179;3.2186,-1.0099,.9245;.0559,1.592,-.4769;-.9677,-3.2395,-.8984;-1.3185,-3.988,-.4097;1.3986,2.5338,-.7199;1.7849,2.5647,-1.5987;-2.3538,2.2455,1.323;-2.5684,1.9527,2.2117;-.3681,-1.9327,-.0908; 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