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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7416,.0209,-1.2787;-.0235,-.099,-.6792;1.4201,-.581,-.9023;-.0703,-.6958,-2.6759;.1763,-1.9233,2.6894;-2.1132,-1.1857,-2.3493;2.4547,-1.658,.0895;1.8119,-1.6803,.8259;-1.5655,2.3552,.7475;-.5933,2.4489,.611;3.1394,-1.054,.3959;-1.9559,2.6774,-.0712;.5036,-1.3125,2.0211;-.2745,-1.0417,1.483;-.6674,-1.0775,-3.3557;-.8327,-.3511,-3.9645;-2.8605,-1.2065,-1.7106;-3.0289,-2.1433,-1.5672;1.1323,2.3767,.3534;1.1152,1.6526,-.2958;1.4082,1.938,1.1869;1.7837,1.0434,2.6859;1.3235,.1959,2.5171;1.243,1.4796,3.3526;-1.4607,-.3485,.4576;-1.6105,.6179,.5681;-2.0345,-.6582,-.2804; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.8287979013 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.131e-02 Time for diagonalization 0.010 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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7416,.0209,-1.2787;-.0235,-.099,-.6792;1.4201,-.581,-.9023;-.0703,-.6958,-2.6759;.1763,-1.9233,2.6894;-2.1132,-1.1857,-2.3493;2.4547,-1.658,.0895;1.8119,-1.6803,.8259;-1.5655,2.3552,.7475;-.5933,2.4489,.611;3.1394,-1.054,.3959;-1.9559,2.6774,-.0712;.5036,-1.3125,2.0211;-.2745,-1.0417,1.483;-.6674,-1.0775,-3.3557;-.8327,-.3511,-3.9645;-2.8605,-1.2065,-1.7106;-3.0289,-2.1433,-1.5672;1.1323,2.3767,.3534;1.1152,1.6526,-.2958;1.4082,1.938,1.1869;1.7837,1.0434,2.6859;1.3235,.1959,2.5171;1.243,1.4796,3.3526;-1.4607,-.3485,.4576;-1.6105,.6179,.5681;-2.0345,-.6582,-.2804; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1980 GEPOL Volume 1048.5870 GEPOL Surface-area 837.5636 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59016716 595.82879790 -1282.41896506 -2133.47735148 851.05838642 -0.07318294 -1368.85438117 682.26421402 2.00634058 44.999923508228 44.999923508228 89.999847016455 -45.097805597831 -4.022294889191 -49.120100487022 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4115 -530.1386 -530.0990 -530.0853 -530.0670 -530.0647 -530.0246 -529.9498 -529.8231 -30.5838 -30.3219 -30.1823 -30.1275 -30.0402 -29.8540 -29.7594 -29.5749 -29.3539 -16.4208 -16.0322 -15.9929 -15.8821 -15.8305 -15.7787 -15.7498 -15.6978 -15.5021 -13.3134 -12.9268 -12.7611 -12.6394 -12.3190 -12.0881 -12.0003 -11.8984 -11.4057 -10.2731 -10.0627 -10.0463 -10.0005 -9.9744 -9.9306 -9.8949 -9.8680 -9.7265 2.8404 3.9511 4.4427 4.7665 4.9692 5.1870 5.7902 6.5856 7.2322 7.9158 8.3581 8.6933 8.9413 9.1278 9.3308 9.5681 9.7402 10.0572 22.4227 22.5558 22.8710 23.1686 23.6614 23.8919 24.0751 24.2562 24.4894 25.1810 25.1991 25.6614 26.0347 26.2109 26.2986 26.7915 27.2064 27.3357 27.8961 28.0568 28.0975 28.2907 28.5344 29.3902 29.8817 30.3679 31.1234 31.1984 31.5145 31.6525 32.0955 32.1507 32.6638 33.0279 33.4120 33.7124 33.8984 34.1655 34.4732 36.0301 36.3780 37.5885 39.3957 39.6295 40.0797 46.1799 47.4744 47.8703 48.1676 48.2101 48.2862 48.3157 48.3750 48.4489 48.5200 48.5813 48.6444 48.6985 48.7105 48.7827 48.8081 48.9625 48.9926 49.1134 49.2435 49.2743 49.3784 49.5068 49.6440 49.7986 50.6023 51.0421 52.2479 52.6666 53.2706 53.5045 53.7728 54.3177 55.0558 55.7802 56.2395 67.7476 68.1988 68.5119 68.6926 68.8992 69.8070 69.9893 70.4600 72.2869 73.5847 73.9329 74.1274 74.3379 74.4889 74.8350 74.9668 75.3599 75.9923 686.6375 688.9507 690.6521 692.1328 694.1838 694.6215 695.2396 695.6242 697.1087 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.927337 0.451511 0.456085 0.461157 0.473185 0.457010 -0.907226 0.463005 -0.915106 0.454777 0.459620 0.457603 -0.897192 0.481313 -0.913356 0.458945 -0.912881 0.459462 -0.940556 0.444053 0.449863 -0.912251 0.462021 0.459094 -0.946651 0.459778 0.464074 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9273 0.5485 0.5439 0.5388 0.5268 0.5430 8.9072 0.5370 8.9151 0.5452 0.5404 0.5424 8.8972 0.5187 8.9134 0.5411 8.9129 0.5405 8.9406 0.5559 0.5501 8.9123 0.5380 0.5409 8.9467 0.5402 0.5359 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9273 0.4515 0.4561 0.4612 0.4732 0.4570 -0.9072 0.4630 -0.9151 0.4548 0.4596 0.4576 -0.8972 0.4813 -0.9134 0.4589 -0.9129 0.4595 -0.9406 0.4441 0.4499 -0.9123 0.4620 0.4591 -0.9467 0.4598 0.4641 1.6528 0.8211 0.8191 0.8117 0.7619 0.8184 1.6377 0.8068 1.6247 0.8220 0.7735 0.7749 1.6942 0.7890 1.6284 0.7735 1.6298 0.7729 1.5995 0.8243 0.8245 1.6278 0.8098 0.7736 1.6292 0.8154 0.8137 1.6528 0.8211 0.8191 0.8117 0.7619 0.8184 1.6377 0.8068 1.6247 0.8220 0.7735 0.7749 1.6942 0.7890 1.6284 0.7735 1.6298 0.7729 1.5995 0.8243 0.8245 1.6278 0.8098 0.7736 1.6292 0.8154 0.8137 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6681 0.6684 0.1447 0.1151 0.1410 0.1519 0.6662 0.7592 0.1565 0.6613 0.6822 0.7742 0.1230 0.6543 0.7760 0.1632 0.1673 0.6419 0.1319 0.1397 0.7753 0.7747 0.1644 0.7081 0.6765 0.1495 0.6743 0.7749 0.6495 0.6448 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 22 13 24 14 15 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010330847 -686.520834788543 -0.85166 0.00790 -0.84376 -0.65695 -0.29662 -0.95357 0.68585 0.16333 0.84918 1.53047 3.89014 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.743,.0218,-1.2787;-.0228,-.0982,-.6804;1.4189,-.5839,-.904;-.0714,-.6937,-2.6781;.1774,-1.9242,2.6891;-2.1147,-1.1858,-2.3499;2.4566,-1.659,.0894;1.8141,-1.6798,.8256;-1.5663,2.3578,.7462;-.5939,2.4507,.6138;3.1414,-1.0559,.3958;-1.953,2.6787,-.0742;.5044,-1.3132,2.0215;-.2745,-1.0404,1.4864;-.6686,-1.0774,-3.3562;-.837,-.3519,-3.9652;-2.8611,-1.2084,-1.7102;-3.026,-2.1451,-1.5651;1.1336,2.3777,.355;1.1182,1.6548,-.2955;1.4084,1.9375,1.1876;1.7809,1.0436,2.6877;1.3252,.1943,2.5175;1.2368,1.4779,3.3517;-1.4619,-.3477,.4585;-1.6111,.6188,.5656;-2.0344,-.659,-.2797; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.6490717036 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.135e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.743,.0218,-1.2787;-.0228,-.0982,-.6804;1.4189,-.5839,-.904;-.0714,-.6937,-2.6781;.1774,-1.9242,2.6891;-2.1147,-1.1858,-2.3499;2.4566,-1.659,.0894;1.8141,-1.6798,.8256;-1.5663,2.3578,.7462;-.5939,2.4507,.6138;3.1414,-1.0559,.3958;-1.953,2.6787,-.0742;.5044,-1.3132,2.0215;-.2745,-1.0404,1.4864;-.6686,-1.0774,-3.3562;-.837,-.3519,-3.9652;-2.8611,-1.2084,-1.7102;-3.026,-2.1451,-1.5651;1.1336,2.3777,.355;1.1182,1.6548,-.2955;1.4084,1.9375,1.1876;1.7809,1.0436,2.6877;1.3252,.1943,2.5175;1.2368,1.4779,3.3517;-1.4619,-.3477,.4585;-1.6111,.6188,.5656;-2.0344,-.659,-.2797; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1984 GEPOL Volume 1048.7560 GEPOL Surface-area 837.8463 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59004412 595.64907170 -1282.23911582 -2133.11007217 850.87095635 -0.07321028 -1368.86295301 682.27290890 2.00632758 44.999927018188 44.999927018188 89.999854036375 -45.098935911185 -4.022238644726 -49.121174555910 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4127 -530.1352 -530.1029 -530.0783 -530.0690 -530.0658 -530.0266 -529.9464 -529.8214 -30.5870 -30.3260 -30.1862 -30.1309 -30.0443 -29.8584 -29.7639 -29.5778 -29.3585 -16.4218 -16.0316 -15.9945 -15.8876 -15.8351 -15.7823 -15.7503 -15.7027 -15.5029 -13.3126 -12.9272 -12.7599 -12.6407 -12.3199 -12.0909 -12.0012 -11.9006 -11.4100 -10.2751 -10.0631 -10.0494 -10.0028 -9.9749 -9.9307 -9.8972 -9.8683 -9.7262 2.8398 3.9511 4.4429 4.7681 4.9737 5.1892 5.7899 6.5837 7.2293 7.9161 8.3570 8.6933 8.9359 9.1165 9.3317 9.5651 9.7349 10.0540 22.4253 22.5582 22.8778 23.1744 23.6613 23.8953 24.0777 24.2586 24.4952 25.1813 25.2013 25.6662 26.0419 26.2177 26.3001 26.7956 27.2074 27.3410 27.8980 28.0556 28.0975 28.2965 28.5307 29.3859 29.8786 30.3704 31.1221 31.1949 31.5031 31.6399 32.0880 32.1444 32.6506 33.0296 33.4063 33.7084 33.8941 34.1605 34.4742 36.0252 36.3812 37.5823 39.3910 39.6268 40.0904 46.1776 47.4709 47.8684 48.1644 48.2082 48.2811 48.3130 48.3685 48.4452 48.5161 48.5800 48.6418 48.6977 48.7087 48.7786 48.8070 48.9607 48.9928 49.1121 49.2390 49.2725 49.3771 49.5051 49.6457 49.7954 50.6084 51.0370 52.2488 52.6750 53.2758 53.5092 53.7803 54.3252 55.0615 55.7838 56.2372 67.7620 68.1935 68.5153 68.6867 68.8912 69.8045 69.9916 70.4476 72.2721 73.5828 73.9448 74.1355 74.3454 74.4702 74.8276 74.9695 75.3637 75.9739 686.6394 688.9479 690.6470 692.1253 694.1753 694.6123 695.2244 695.6140 697.0879 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.927065 0.451327 0.456044 0.461060 0.473195 0.457003 -0.907204 0.462995 -0.915044 0.454719 0.459580 0.457631 -0.897096 0.481180 -0.913167 0.459028 -0.912892 0.459456 -0.940554 0.444001 0.449865 -0.912279 0.462083 0.459067 -0.946545 0.459650 0.463963 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9271 0.5487 0.5440 0.5389 0.5268 0.5430 8.9072 0.5370 8.9150 0.5453 0.5404 0.5424 8.8971 0.5188 8.9132 0.5410 8.9129 0.5405 8.9406 0.5560 0.5501 8.9123 0.5379 0.5409 8.9465 0.5404 0.5360 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9271 0.4513 0.4560 0.4611 0.4732 0.4570 -0.9072 0.4630 -0.9150 0.4547 0.4596 0.4576 -0.8971 0.4812 -0.9132 0.4590 -0.9129 0.4595 -0.9406 0.4440 0.4499 -0.9123 0.4621 0.4591 -0.9465 0.4596 0.4640 1.6529 0.8213 0.8191 0.8118 0.7619 0.8184 1.6376 0.8068 1.6247 0.8221 0.7735 0.7749 1.6943 0.7892 1.6286 0.7735 1.6297 0.7729 1.5994 0.8243 0.8245 1.6277 0.8097 0.7736 1.6291 0.8155 0.8138 1.6529 0.8213 0.8191 0.8118 0.7619 0.8184 1.6376 0.8068 1.6247 0.8221 0.7735 0.7749 1.6943 0.7892 1.6286 0.7735 1.6297 0.7729 1.5994 0.8243 0.8245 1.6277 0.8097 0.7736 1.6291 0.8155 0.8138 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6687 0.6688 0.1443 0.1148 0.1406 0.1515 0.6666 0.7593 0.1565 0.6614 0.6825 0.7742 0.1227 0.6549 0.7760 0.1628 0.1669 0.6424 0.1319 0.1395 0.7752 0.7747 0.1643 0.7085 0.6766 0.1494 0.6744 0.7749 0.6499 0.6451 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 22 13 24 14 15 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010324244 -686.520813951384 -0.84858 0.00817 -0.84041 -0.66211 -0.29745 -0.95956 0.67777 0.16167 0.83943 1.52699 3.88130 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4603,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5066,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4086,1.939,1.1915;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5669;-2.0358,-.6563,-.2791; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.1027571155 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.148e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4603,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5066,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4086,1.939,1.1915;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5669;-2.0358,-.6563,-.2791; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1986 GEPOL Volume 1049.4329 GEPOL Surface-area 838.9792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58979404 595.10275712 -1281.69255116 -2132.00060503 850.30805388 -0.07338297 -1368.87378694 682.28399290 2.00631086 44.999931032498 44.999931032498 89.999862064996 -45.100205111050 -4.021970967097 -49.122176078147 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4177 -530.1345 -530.1068 -530.0764 -530.0727 -530.0631 -530.0266 -529.9452 -529.8222 -30.5909 -30.3324 -30.1909 -30.1360 -30.0500 -29.8645 -29.7725 -29.5835 -29.3684 -16.4230 -16.0316 -15.9962 -15.8956 -15.8395 -15.7861 -15.7513 -15.7079 -15.5070 -13.3095 -12.9262 -12.7572 -12.6397 -12.3202 -12.0931 -12.0064 -11.9032 -11.4193 -10.2796 -10.0646 -10.0507 -10.0078 -9.9753 -9.9341 -9.9005 -9.8706 -9.7305 2.8349 3.9520 4.4400 4.7668 4.9769 5.1911 5.7809 6.5738 7.2219 7.9132 8.3571 8.6876 8.9252 9.0940 9.3244 9.5513 9.7155 10.0446 22.4366 22.5705 22.8887 23.1848 23.6591 23.9044 24.0844 24.2669 24.5054 25.1865 25.2164 25.6706 26.0561 26.2361 26.3053 26.7993 27.2158 27.3450 27.8983 28.0568 28.0934 28.2955 28.5179 29.3668 29.8605 30.3692 31.1141 31.1795 31.4955 31.6238 32.0595 32.1281 32.6247 33.0090 33.3803 33.6895 33.8903 34.1536 34.4526 36.0013 36.3673 37.5835 39.3954 39.6231 40.0998 46.1667 47.4632 47.8627 48.1601 48.2003 48.2742 48.3087 48.3586 48.4428 48.5142 48.5792 48.6405 48.6981 48.7084 48.7745 48.8077 48.9567 48.9890 49.1087 49.2370 49.2652 49.3733 49.5036 49.6431 49.7965 50.6102 51.0355 52.2544 52.6703 53.2844 53.5114 53.8008 54.3372 55.0752 55.7949 56.2458 67.7748 68.1737 68.5122 68.6960 68.8913 69.7602 69.9721 70.3984 72.2260 73.5800 73.9696 74.1060 74.3465 74.4525 74.7972 74.9626 75.3377 75.9201 686.6342 688.9323 690.6293 692.0991 694.1632 694.5951 695.1771 695.5936 697.0241 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.926440 0.450980 0.455880 0.460948 0.473285 0.457025 -0.907089 0.462842 -0.914882 0.454472 0.459552 0.457631 -0.896687 0.480955 -0.912698 0.459234 -0.912991 0.459398 -0.940267 0.443665 0.449798 -0.912512 0.462164 0.459033 -0.946259 0.459286 0.463676 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9264 0.5490 0.5441 0.5391 0.5267 0.5430 8.9071 0.5372 8.9149 0.5455 0.5404 0.5424 8.8967 0.5190 8.9127 0.5408 8.9130 0.5406 8.9403 0.5563 0.5502 8.9125 0.5378 0.5410 8.9463 0.5407 0.5363 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9264 0.4510 0.4559 0.4609 0.4733 0.4570 -0.9071 0.4628 -0.9149 0.4545 0.4596 0.4576 -0.8967 0.4810 -0.9127 0.4592 -0.9130 0.4594 -0.9403 0.4437 0.4498 -0.9125 0.4622 0.4590 -0.9463 0.4593 0.4637 1.6530 0.8215 0.8192 0.8119 0.7618 0.8184 1.6374 0.8068 1.6246 0.8224 0.7735 0.7748 1.6947 0.7894 1.6292 0.7733 1.6295 0.7729 1.5993 0.8244 0.8246 1.6273 0.8098 0.7736 1.6288 0.8158 0.8141 1.6530 0.8215 0.8192 0.8119 0.7618 0.8184 1.6374 0.8068 1.6246 0.8224 0.7735 0.7748 1.6947 0.7894 1.6292 0.7733 1.6295 0.7729 1.5993 0.8244 0.8246 1.6273 0.8098 0.7736 1.6288 0.8158 0.8141 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6702 0.6698 0.1434 0.1141 0.1395 0.1507 0.6677 0.7592 0.1564 0.6614 0.6833 0.7744 0.1220 0.6561 0.7760 0.1616 0.1659 0.6436 0.1320 0.1385 0.7751 0.7747 0.1640 0.7094 0.6769 0.1492 0.6743 0.7749 0.6515 0.6457 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 5 14 5 16 6 7 6 10 7 12 8 9 8 11 8 25 9 18 12 13 12 22 13 24 14 15 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010304622 -686.520828802096 -0.84548 0.00860 -0.83688 -0.66476 -0.30068 -0.96544 0.67716 0.15817 0.83532 1.52651 3.88007 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 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4603,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5066,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4086,1.939,1.1915;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5669;-2.0358,-.6563,-.2791; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.1027571155 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.148e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.7449,.0226,-1.2816;-.0186,-.0956,-.6807;1.4222,-.5806,-.9061;-.0751,-.6951,-2.6837;.179,-1.927,2.6891;-2.116,-1.1904,-2.3495;2.4603,-1.6621,.0879;1.8192,-1.6818,.8246;-1.5655,2.365,.7425;-.5939,2.456,.6105;3.1461,-1.0615,.3947;-1.9507,2.6825,-.0794;.5066,-1.3159,2.0229;-.2717,-1.0437,1.4883;-.6741,-1.0768,-3.3602;-.8456,-.3496,-3.9663;-2.8619,-1.2133,-1.7092;-3.022,-2.1497,-1.5589;1.1397,2.3806,.3584;1.1238,1.6578,-.2918;1.4086,1.939,1.1915;1.774,1.0421,2.6926;1.3206,.193,2.5191;1.2258,1.4769,3.3515;-1.4648,-.3459,.4603;-1.6131,.62,.5669;-2.0358,-.6563,-.2791; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1986 GEPOL Volume 1049.4329 GEPOL Surface-area 838.9792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -686.58975876 595.10275712 -1281.69251588 -2131.99848971 850.30597383 -0.07338237 -1368.87116294 682.28140417 2.00631463 44.999931030302 44.999931030302 89.999862060603 -45.100134821527 -4.021968275464 -49.122103096992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4130 -530.1312 -530.1055 -530.0735 -530.0675 -530.0615 -530.0218 -529.9428 -529.8202 -30.5890 -30.3310 -30.1888 -30.1345 -30.0478 -29.8630 -29.7711 -29.5817 -29.3668 -16.4213 -16.0302 -15.9951 -15.8937 -15.8378 -15.7852 -15.7502 -15.7059 -15.5059 -13.3085 -12.9252 -12.7560 -12.6388 -12.3188 -12.0920 -12.0050 -11.9022 -11.4181 -10.2779 -10.0635 -10.0499 -10.0069 -9.9732 -9.9329 -9.8993 -9.8697 -9.7292 2.8359 3.9527 4.4411 4.7677 4.9780 5.1917 5.7818 6.5747 7.2227 7.9141 8.3579 8.6889 8.9262 9.0950 9.3254 9.5523 9.7169 10.0458 22.4372 22.5716 22.8895 23.1857 23.6601 23.9051 24.0853 24.2679 24.5066 25.1877 25.2177 25.6716 26.0579 26.2372 26.3062 26.8000 27.2170 27.3463 27.8993 28.0578 28.0946 28.2967 28.5188 29.3675 29.8617 30.3705 31.1153 31.1808 31.4963 31.6251 32.0609 32.1293 32.6262 33.0105 33.3811 33.6907 33.8915 34.1550 34.4541 36.0023 36.3687 37.5844 39.3965 39.6241 40.1009 46.1680 47.4647 47.8637 48.1609 48.2018 48.2757 48.3097 48.3600 48.4439 48.5155 48.5804 48.6412 48.6993 48.7094 48.7763 48.8087 48.9577 48.9902 49.1097 49.2383 49.2665 49.3740 49.5048 49.6443 49.7976 50.6115 51.0362 52.2556 52.6714 53.2855 53.5124 53.8018 54.3382 55.0764 55.7961 56.2467 67.7761 68.1747 68.5134 68.6976 68.8920 69.7613 69.9734 70.3993 72.2274 73.5812 73.9711 74.1075 74.3477 74.4534 74.7980 74.9637 75.3392 75.9215 686.6366 688.9361 690.6319 692.1024 694.1656 694.5989 695.1790 695.5961 697.0262 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.926395 0.450950 0.455855 0.460923 0.473271 0.457019 -0.907040 0.462807 -0.914819 0.454443 0.459542 0.457602 -0.896615 0.480911 -0.912641 0.459227 -0.912977 0.459385 -0.940249 0.443632 0.449787 -0.912465 0.462150 0.459007 -0.946213 0.459254 0.463651 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9264 0.5490 0.5441 0.5391 0.5267 0.5430 8.9070 0.5372 8.9148 0.5456 0.5405 0.5424 8.8966 0.5191 8.9126 0.5408 8.9130 0.5406 8.9402 0.5564 0.5502 8.9125 0.5379 0.5410 8.9462 0.5407 0.5363 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9264 0.4510 0.4559 0.4609 0.4733 0.4570 -0.9070 0.4628 -0.9148 0.4544 0.4595 0.4576 -0.8966 0.4809 -0.9126 0.4592 -0.9130 0.4594 -0.9402 0.4436 0.4498 -0.9125 0.4621 0.4590 -0.9462 0.4593 0.4637 1.6531 0.8215 0.8192 0.8119 0.7618 0.8184 1.6375 0.8069 1.6246 0.8224 0.7735 0.7749 1.6948 0.7895 1.6293 0.7733 1.6295 0.7729 1.5993 0.8244 0.8246 1.6274 0.8098 0.7736 1.6288 0.8159 0.8141 1.6531 0.8215 0.8192 0.8119 0.7618 0.8184 1.6375 0.8069 1.6246 0.8224 0.7735 0.7749 1.6948 0.7895 1.6293 0.7733 1.6295 0.7729 1.5993 0.8244 0.8246 1.6274 0.8098 0.7736 1.6288 0.8159 0.8141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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