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:-.9191,2.7268,-.6515;-.0167,2.379,-.7628;-.8206,3.5769,-.22;.0166,-2.5474,.705;1.5129,1.4025,-.5592;2.4242,1.6656,-.6901;-1.7196,-1.4753,-.5651;-1.8154,-.6795,.0121;1.4577,.9736,.3262;-2.596,-1.677,-.8935;.9468,-2.2948,.6927;1.0829,-2.0447,-.2512;.7962,-1.2449,-1.8003;-.1649,-1.2757,-1.6543;1.0412,-.3254,-1.6324;1.0708,.0845,1.7236;1.0401,-.8654,1.4019;1.6002,.0902,2.5223;-1.7836,.6841,1.0096;-1.6094,1.4509,.4301;-.9701,.5732,1.5168; 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 394.5582960430 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 3.037e-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:-.9191,2.7268,-.6515;-.0167,2.379,-.7628;-.8206,3.5769,-.22;.0166,-2.5474,.705;1.5129,1.4025,-.5592;2.4242,1.6656,-.6901;-1.7196,-1.4753,-.5651;-1.8154,-.6795,.0121;1.4577,.9736,.3262;-2.596,-1.677,-.8935;.9468,-2.2948,.6927;1.0829,-2.0447,-.2512;.7962,-1.2449,-1.8003;-.1649,-1.2757,-1.6543;1.0412,-.3254,-1.6324;1.0708,.0845,1.7236;1.0401,-.8654,1.4019;1.6002,.0902,2.5223;-1.7836,.6841,1.0096;-1.6094,1.4509,.4301;-.9701,.5732,1.5168; -533.96687242 394.55829604 -928.52516846 -1522.25971490 593.73454644 -1064.73411214 530.76723973 2.00602832 34.999939690239 34.999939690239 69.999879380477 -35.076923935549 -3.124459901109 -38.201383836658 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 -530.7304 -530.6053 -530.1868 -530.0621 -529.7600 -529.7188 -529.6089 -30.9028 -30.5018 -30.2295 -30.0368 -29.8833 -29.4966 -29.3850 -16.9568 -16.4927 -16.1678 -15.8540 -15.6828 -15.5807 -15.4889 -13.4823 -12.8488 -12.5861 -12.1423 -12.0020 -11.7796 -11.1249 -10.5610 -10.4425 -9.9727 -9.9251 -9.7083 -9.5544 -9.3701 2.4441 3.6693 3.9260 4.1725 5.3093 5.8945 5.9112 7.6122 7.8211 8.4427 8.6572 8.8831 9.5862 9.8988 22.0674 22.6170 23.2824 23.3786 23.8053 23.9535 24.3699 25.2252 25.3600 25.6089 26.1244 26.2533 26.7788 26.9753 27.6588 27.9163 28.0713 28.7065 29.1676 29.4226 29.8760 31.0211 31.2595 31.5396 31.7358 32.6875 32.8583 33.7267 34.0331 34.1247 35.3224 36.6042 36.8251 37.9963 38.4621 46.1022 47.2851 47.9416 48.0959 48.1598 48.3550 48.4230 48.5207 48.5439 48.7618 48.8651 48.8854 49.0334 49.1730 49.2734 49.3359 49.4022 49.5582 49.9691 50.1690 51.3716 52.4583 52.9599 53.4046 53.9098 54.0520 54.7419 54.9968 66.5771 67.5053 68.2468 68.5535 69.4676 70.0099 70.5134 73.1687 73.4129 74.3299 74.5510 74.7746 75.7482 76.3086 686.4170 688.9622 691.4004 692.7004 694.1235 695.4436 695.9464 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 -0.856220 0.452026 0.416171 0.435469 -0.878036 0.428890 -0.895174 0.452990 0.460603 0.419047 -0.873034 0.453535 -0.877796 0.441909 0.426900 -0.891391 0.464966 0.429230 -0.888743 0.448215 0.430443 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 8.8562 0.5480 0.5838 0.5645 8.8780 0.5711 8.8952 0.5470 0.5394 0.5810 8.8730 0.5465 8.8778 0.5581 0.5731 8.8914 0.5350 0.5708 8.8887 0.5518 0.5696 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 -0.8562 0.4520 0.4162 0.4355 -0.8780 0.4289 -0.8952 0.4530 0.4606 0.4190 -0.8730 0.4535 -0.8778 0.4419 0.4269 -0.8914 0.4650 0.4292 -0.8887 0.4482 0.4304 1.6678 0.8128 0.8070 0.8071 1.6685 0.7981 1.6274 0.8225 0.8113 0.8061 1.6852 0.8208 1.6641 0.8225 0.8285 1.6599 0.8106 0.7981 1.6539 0.8225 0.8226 1.6678 0.8128 0.8070 0.8071 1.6685 0.7981 1.6274 0.8225 0.8113 0.8061 1.6852 0.8208 1.6641 0.8225 0.8285 1.6599 0.8106 0.7981 1.6539 0.8225 0.8226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6966 0.8071 0.1363 0.1141 0.7709 0.7955 0.6451 0.6461 0.8043 0.1095 0.1747 0.1588 0.6609 0.2108 0.1639 0.7125 0.7475 0.5968 0.7949 0.6871 0.7489 0 1 0 2 0 19 1 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007519679 -533.915659660811 0.71690 0.04777 0.76466 1.27226 -0.09693 1.17533 0.92446 -0.07282 0.85164 1.64055 4.16994 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:-.9178,2.7273,-.6529;-.0151,2.3789,-.7593;-.8203,3.5754,-.2187;.021,-2.5516,.7073;1.5144,1.3967,-.5639;2.4252,1.6668,-.6907;-1.7207,-1.4786,-.5602;-1.8164,-.6725,.0026;1.4535,.9844,.3293;-2.5951,-1.6769,-.8964;.9497,-2.2947,.6923;1.0826,-2.0463,-.2527;.7952,-1.2448,-1.8003;-.1659,-1.2776,-1.6519;1.0393,-.3253,-1.6345;1.0743,.0849,1.7232;1.0316,-.8663,1.4064;1.6042,.089,2.5221;-1.7842,.6836,1.0097;-1.6113,1.4528,.432;-.9701,.572,1.5164; 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 394.4744862911 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 3.047e-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 0.005 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:-.9178,2.7273,-.6529;-.0151,2.3789,-.7593;-.8203,3.5754,-.2187;.021,-2.5516,.7073;1.5144,1.3967,-.5639;2.4252,1.6668,-.6907;-1.7207,-1.4786,-.5602;-1.8164,-.6725,.0026;1.4535,.9844,.3293;-2.5951,-1.6769,-.8964;.9497,-2.2947,.6923;1.0826,-2.0463,-.2527;.7952,-1.2448,-1.8003;-.1659,-1.2776,-1.6519;1.0393,-.3253,-1.6345;1.0743,.0849,1.7232;1.0316,-.8663,1.4064;1.6042,.089,2.5221;-1.7842,.6836,1.0097;-1.6113,1.4528,.432;-.9701,.572,1.5164; -533.96681824 394.47448629 -928.44130453 -1522.09773868 593.65643415 -1064.73067725 530.76385901 2.00603462 34.999941607701 34.999941607701 69.999883215402 -35.076381138258 -3.124371415317 -38.200752553575 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 -530.7362 -530.5986 -530.1956 -530.0543 -529.7604 -529.7342 -529.5949 -30.8948 -30.4954 -30.2399 -30.0283 -29.8860 -29.4922 -29.3811 -16.9496 -16.4918 -16.1717 -15.8473 -15.6781 -15.5868 -15.4786 -13.4791 -12.8438 -12.5844 -12.1325 -12.0037 -11.7854 -11.1279 -10.5664 -10.4285 -9.9666 -9.9361 -9.6999 -9.5681 -9.3574 2.4418 3.6666 3.9238 4.1679 5.3133 5.8913 5.9106 7.6029 7.8183 8.4570 8.6427 8.8669 9.5776 9.8911 22.0615 22.6092 23.2878 23.3837 23.7986 23.9652 24.3943 25.2229 25.3523 25.6141 26.1254 26.2539 26.7796 26.9790 27.6487 27.9048 28.0744 28.7208 29.1462 29.4156 29.8739 30.9994 31.2502 31.5370 31.7419 32.6766 32.8585 33.6982 34.0244 34.1029 35.3198 36.5987 36.8283 37.9712 38.4947 46.0998 47.2899 47.9370 48.1031 48.1459 48.3549 48.4158 48.5182 48.5346 48.7584 48.8631 48.8915 49.0310 49.1652 49.2832 49.3272 49.4196 49.5655 49.9703 50.1792 51.3687 52.4449 52.9821 53.3944 53.8902 54.0621 54.7513 54.9954 66.6036 67.4945 68.2852 68.5132 69.4340 69.9767 70.4972 73.1445 73.4034 74.2877 74.5298 74.6957 75.7302 76.3542 686.4135 688.9528 691.3699 692.7068 694.1057 695.4255 695.9406 -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 -0.856012 0.451465 0.416125 0.435399 -0.877679 0.428967 -0.894803 0.452840 0.460799 0.418869 -0.873071 0.453759 -0.878101 0.441206 0.427691 -0.891641 0.465129 0.429152 -0.888201 0.447854 0.430254 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 8.8560 0.5485 0.5839 0.5646 8.8777 0.5710 8.8948 0.5472 0.5392 0.5811 8.8731 0.5462 8.8781 0.5588 0.5723 8.8916 0.5349 0.5708 8.8882 0.5521 0.5697 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 -0.8560 0.4515 0.4161 0.4354 -0.8777 0.4290 -0.8948 0.4528 0.4608 0.4189 -0.8731 0.4538 -0.8781 0.4412 0.4277 -0.8916 0.4651 0.4292 -0.8882 0.4479 0.4303 1.6678 0.8134 0.8070 0.8069 1.6694 0.7981 1.6276 0.8225 0.8110 0.8062 1.6852 0.8207 1.6637 0.8232 0.8278 1.6593 0.8106 0.7982 1.6542 0.8226 0.8228 1.6678 0.8134 0.8070 0.8069 1.6694 0.7981 1.6276 0.8225 0.8110 0.8062 1.6852 0.8207 1.6637 0.8232 0.8278 1.6593 0.8106 0.7982 1.6542 0.8226 0.8228 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6967 0.8071 0.1362 0.1148 0.7713 0.7954 0.6454 0.6464 0.8044 0.1098 0.1745 0.1582 0.6607 0.2107 0.1639 0.7128 0.7469 0.5969 0.7949 0.6875 0.7490 0 1 0 2 0 19 1 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007516190 -533.915639583377 0.70040 0.05276 0.75316 1.29364 -0.09968 1.19396 0.92896 -0.07376 0.85520 1.65050 4.19525 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:-.9179,2.728,-.6525;-.0154,2.3793,-.76;-.8197,3.5759,-.2181;.0204,-2.5512,.7074;1.5139,1.399,-.5622;2.4249,1.6674,-.6909;-1.7209,-1.477,-.5629;-1.8172,-.6766,.0077;1.4556,.9796,.3276;-2.5959,-1.6762,-.8968;.9492,-2.295,.6927;1.0826,-2.0456,-.252;.7951,-1.2453,-1.8005;-.166,-1.2772,-1.6526;1.0402,-.3262,-1.634;1.072,.0847,1.724;1.037,-.8658,1.4048;1.6028,.0908,2.5222;-1.7846,.6838,1.0091;-1.6114,1.4526,.4309;-.9706,.5721,1.516; 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 394.4535060856 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 3.046e-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 0.005 sec Total time needed 0.011 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:-.9179,2.728,-.6525;-.0154,2.3793,-.76;-.8197,3.5759,-.2181;.0204,-2.5512,.7074;1.5139,1.399,-.5622;2.4249,1.6674,-.6909;-1.7209,-1.477,-.5629;-1.8172,-.6766,.0077;1.4556,.9796,.3276;-2.5959,-1.6762,-.8968;.9492,-2.295,.6927;1.0826,-2.0456,-.252;.7951,-1.2453,-1.8005;-.166,-1.2772,-1.6526;1.0402,-.3262,-1.634;1.072,.0847,1.724;1.037,-.8658,1.4048;1.6028,.0908,2.5222;-1.7846,.6838,1.0091;-1.6114,1.4526,.4309;-.9706,.5721,1.516; -533.96683215 394.45350609 -928.42033823 -1522.05432884 593.63399061 -1064.73067788 530.76384573 2.00603467 34.999939976907 34.999939976907 69.999879953814 -35.076445627100 -3.124367407190 -38.200813034290 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 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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 -530.7362 -530.6035 -530.1895 -530.0580 -529.7571 -529.7266 -529.5998 -30.8973 -30.4981 -30.2351 -30.0316 -29.8836 -29.4929 -29.3810 -16.9520 -16.4925 -16.1693 -15.8488 -15.6811 -15.5820 -15.4840 -13.4784 -12.8456 -12.5840 -12.1364 -12.0023 -11.7819 -11.1251 -10.5642 -10.4359 -9.9693 -9.9304 -9.7030 -9.5593 -9.3627 2.4414 3.6664 3.9243 4.1694 5.3088 5.8978 5.9054 7.6048 7.8194 8.4514 8.6469 8.8726 9.5808 9.8934 22.0667 22.6155 23.2878 23.3819 23.8008 23.9615 24.3827 25.2251 25.3527 25.6141 26.1274 26.2567 26.7751 26.9749 27.6530 27.9095 28.0746 28.7105 29.1554 29.4176 29.8757 31.0084 31.2522 31.5387 31.7297 32.6778 32.8593 33.7093 34.0212 34.1098 35.3186 36.5953 36.8253 37.9843 38.4804 46.1003 47.2875 47.9398 48.0998 48.1523 48.3534 48.4177 48.5201 48.5382 48.7611 48.8654 48.8884 49.0339 49.1696 49.2796 49.3332 49.4104 49.5612 49.9698 50.1755 51.3719 52.4480 52.9728 53.3997 53.9019 54.0571 54.7490 54.9966 66.5998 67.4999 68.2712 68.5270 69.4366 69.9875 70.5028 73.1584 73.4088 74.3080 74.5306 74.7190 75.7437 76.3226 686.4134 688.9567 691.3805 692.7030 694.1141 695.4305 695.9407 -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 -0.856052 0.451632 0.416094 0.435395 -0.877726 0.428918 -0.894944 0.452950 0.460635 0.418894 -0.873045 0.453640 -0.878015 0.441559 0.427392 -0.891458 0.465093 0.429140 -0.888443 0.447960 0.430380 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 8.8561 0.5484 0.5839 0.5646 8.8777 0.5711 8.8949 0.5470 0.5394 0.5811 8.8730 0.5464 8.8780 0.5584 0.5726 8.8915 0.5349 0.5709 8.8884 0.5520 0.5696 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 -0.8561 0.4516 0.4161 0.4354 -0.8777 0.4289 -0.8949 0.4530 0.4606 0.4189 -0.8730 0.4536 -0.8780 0.4416 0.4274 -0.8915 0.4651 0.4291 -0.8884 0.4480 0.4304 1.6678 0.8132 0.8070 0.8069 1.6691 0.7981 1.6274 0.8225 0.8112 0.8062 1.6851 0.8208 1.6638 0.8229 0.8280 1.6597 0.8106 0.7982 1.6540 0.8226 0.8227 1.6678 0.8132 0.8070 0.8069 1.6691 0.7981 1.6274 0.8225 0.8112 0.8062 1.6851 0.8208 1.6638 0.8229 0.8280 1.6597 0.8106 0.7982 1.6540 0.8226 0.8227 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6967 0.8071 0.1361 0.1146 0.7713 0.7954 0.6454 0.6463 0.8044 0.1098 0.1745 0.1584 0.6607 0.2105 0.1640 0.7126 0.7472 0.5970 0.7949 0.6874 0.7489 0 1 0 2 0 19 1 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007515122 -533.915664918962 0.71031 0.05041 0.76072 1.28404 -0.09855 1.18549 0.92969 -0.07374 0.85595 1.64825 4.18952 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7617;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6696,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9507,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8645,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4514,.4293;-.9718,.5718,1.5153; 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 394.3901024628 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 3.045e-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 0.005 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7617;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6696,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9507,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8645,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4514,.4293;-.9718,.5718,1.5153; -533.96679358 394.39010246 -928.35689604 -1521.92351381 593.56661776 -1064.73143483 530.76464125 2.00603309 34.999938845164 34.999938845164 69.999877690328 -35.076568329286 -3.124349036134 -38.200917365420 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 -530.7339 -530.6053 -530.1841 -530.0627 -529.7596 -529.7209 -529.6104 -30.8994 -30.5002 -30.2298 -30.0364 -29.8831 -29.4973 -29.3843 -16.9551 -16.4923 -16.1673 -15.8507 -15.6861 -15.5802 -15.4925 -13.4776 -12.8466 -12.5845 -12.1403 -12.0012 -11.7791 -11.1282 -10.5608 -10.4429 -9.9725 -9.9250 -9.7054 -9.5565 -9.3717 2.4406 3.6663 3.9247 4.1707 5.3022 5.8895 5.9059 7.6076 7.8180 8.4388 8.6528 8.8780 9.5800 9.8924 22.0723 22.6172 23.2904 23.3794 23.8018 23.9584 24.3793 25.2231 25.3540 25.6124 26.1250 26.2578 26.7660 26.9719 27.6538 27.9102 28.0700 28.6988 29.1631 29.4181 29.8684 31.0161 31.2584 31.5388 31.7163 32.6837 32.8589 33.7178 34.0254 34.1026 35.3227 36.5953 36.8254 37.9933 38.4579 46.1016 47.2847 47.9435 48.0964 48.1596 48.3565 48.4191 48.5214 48.5426 48.7620 48.8638 48.8850 49.0320 49.1739 49.2725 49.3317 49.4032 49.5576 49.9673 50.1649 51.3735 52.4390 52.9613 53.3979 53.9039 54.0567 54.7411 54.9979 66.5964 67.4958 68.2518 68.5401 69.4477 70.0001 70.5003 73.1638 73.4118 74.3204 74.5447 74.7477 75.7318 76.2857 686.4138 688.9509 691.3962 692.6875 694.1254 695.4320 695.9360 -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 -0.856230 0.451859 0.416137 0.435485 -0.877931 0.428868 -0.894933 0.452870 0.460523 0.418950 -0.873038 0.453567 -0.877724 0.441718 0.426963 -0.891272 0.464946 0.429212 -0.888524 0.448095 0.430459 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 8.8562 0.5481 0.5839 0.5645 8.8779 0.5711 8.8949 0.5471 0.5395 0.5810 8.8730 0.5464 8.8777 0.5583 0.5730 8.8913 0.5351 0.5708 8.8885 0.5519 0.5695 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 -0.8562 0.4519 0.4161 0.4355 -0.8779 0.4289 -0.8949 0.4529 0.4605 0.4190 -0.8730 0.4536 -0.8777 0.4417 0.4270 -0.8913 0.4649 0.4292 -0.8885 0.4481 0.4305 1.6677 0.8130 0.8070 0.8068 1.6685 0.7982 1.6274 0.8226 0.8114 0.8061 1.6850 0.8208 1.6641 0.8228 0.8283 1.6600 0.8107 0.7981 1.6540 0.8225 0.8226 1.6677 0.8130 0.8070 0.8068 1.6685 0.7982 1.6274 0.8226 0.8114 0.8061 1.6850 0.8208 1.6641 0.8228 0.8283 1.6600 0.8107 0.7981 1.6540 0.8225 0.8226 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6967 0.8071 0.1361 0.1143 0.7714 0.7955 0.6454 0.6463 0.8044 0.1102 0.1747 0.1586 0.6607 0.2104 0.1641 0.7122 0.7478 0.5973 0.7949 0.6874 0.7489 0 1 0 2 0 19 1 4 3 10 4 5 4 8 6 7 6 9 6 13 7 18 8 15 10 11 10 16 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007513140 -533.915666003358 0.72014 0.04806 0.76821 1.27516 -0.09787 1.17729 0.91764 -0.07145 0.84619 1.64079 4.17056 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7617;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6696,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9507,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8645,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4514,.4293;-.9718,.5718,1.5153; 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 394.3901024628 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 3.045e-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 0.018 sec Total time needed 0.023 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:-.9179,2.7294,-.6502;-.0163,2.3796,-.7617;-.8168,3.5772,-.2155;.0223,-2.553,.7084;1.5136,1.4023,-.5608;2.4242,1.6696,-.6917;-1.7218,-1.4779,-.5632;-1.8178,-.678,.0083;1.4593,.9731,.3244;-2.5964,-1.6748,-.8995;.9507,-2.2948,.6934;1.0835,-2.0443,-.251;.7933,-1.247,-1.8;-.1677,-1.277,-1.6516;1.0403,-.3281,-1.6343;1.0707,.0857,1.7246;1.038,-.8645,1.4044;1.6018,.0922,2.5225;-1.7857,.684,1.0085;-1.6116,1.4514,.4293;-.9718,.5718,1.5153; 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