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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1174,-1.5718,-.3523;-.1548,-1.7553,-.3278;-1.283,-1.0817,.4649;1.582,1.208,.5849;2.0642,-2.5064,-.8009;-3.9625,1.2296,.0559;1.7497,-3.8033,2.0043;2.6456,-3.7596,2.3481;.8327,1.9195,.5157;-.0179,1.568,.9803;1.678,-4.7035,1.6482;.6045,2.0634,-.4786;1.5923,-2.1062,-.062;1.6663,-2.7531,.6834;2.6711,.2087,.7075;2.3079,-.6663,.4145;-3.1817,1.7386,-.1611;-2.7802,1.2756,-.9259;-1.2874,1.0616,1.5899;-1.4519,1.4948,2.4346;-2.0305,1.3445,.9927;-1.7269,.3993,-2.0405;-1.4675,-.3796,-1.4835;-2.0756,.047,-2.8656;.2106,2.241,-1.9209;-.2538,3.0835,-1.9788;-.4887,1.5561,-2.0563;3.3445,.4359,.0534; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.7383654149 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 2.390e-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 0.031 sec Total time needed 0.037 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1174,-1.5718,-.3523;-.1548,-1.7553,-.3278;-1.283,-1.0817,.4649;1.582,1.208,.5849;2.0642,-2.5064,-.8009;-3.9625,1.2296,.0559;1.7497,-3.8033,2.0043;2.6456,-3.7596,2.3481;.8327,1.9195,.5157;-.0179,1.568,.9803;1.678,-4.7035,1.6482;.6045,2.0634,-.4786;1.5923,-2.1062,-.062;1.6663,-2.7531,.6834;2.6711,.2087,.7075;2.3079,-.6663,.4145;-3.1817,1.7386,-.1611;-2.7802,1.2756,-.9259;-1.2874,1.0616,1.5899;-1.4519,1.4948,2.4346;-2.0305,1.3445,.9927;-1.7269,.3993,-2.0405;-1.4675,-.3796,-1.4835;-2.0756,.047,-2.8656;.2106,2.241,-1.9209;-.2538,3.0835,-1.9788;-.4887,1.5561,-2.0563;3.3445,.4359,.0534; 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 2024 GEPOL Volume 1055.8341 GEPOL Surface-area 857.9006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04001674 596.73836541 -1283.77838215 -2122.46005442 838.68167227 -0.13928634 -1369.66266392 682.62264718 2.00647117 45.000010617281 45.000010617281 90.000021234563 -45.136649685294 -4.026323171719 -49.162972857013 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3509 -530.6931 -530.5951 -530.5934 -530.5582 -530.5565 -530.5221 -530.2694 -530.2502 -31.8460 -30.8403 -30.7430 -30.6116 -30.5244 -30.2385 -30.2118 -30.0245 -29.8668 -17.1902 -17.0916 -16.5774 -16.4062 -16.3347 -16.2804 -16.2346 -16.2057 -16.0431 -15.8808 -13.6612 -13.4546 -13.2365 -12.7556 -12.6121 -12.4220 -12.1722 -12.0369 -11.6609 -10.6920 -10.4881 -10.4696 -10.4454 -10.3719 -10.3065 -10.1786 -10.1283 2.7415 3.4366 4.2314 4.3138 4.7157 5.0252 5.2063 5.7712 6.1449 6.8967 7.6605 7.8738 8.3772 8.8376 9.0794 9.4318 9.8073 10.1641 10.5136 20.8957 21.4472 22.0222 22.4589 23.0012 23.2316 23.3044 23.3930 24.0411 24.1160 24.8800 24.9599 25.4229 25.9022 26.1029 26.2649 26.2919 26.7212 26.8838 27.2733 27.5404 27.9155 28.3597 28.5471 28.6415 29.0887 30.6458 30.6971 31.1477 31.3580 31.5679 31.7915 32.1535 32.3854 32.5748 32.9839 33.1748 33.3915 33.7083 34.2753 34.8427 35.5047 36.2667 37.5823 39.0223 39.7273 46.4217 46.8056 46.8517 47.2283 47.6881 47.8555 47.8878 47.9342 47.9743 48.0322 48.1339 48.1744 48.2583 48.2633 48.3161 48.3534 48.4155 48.4379 48.5966 48.6564 48.7755 48.9297 49.1227 49.4145 49.8744 50.1138 50.8424 51.5199 52.2306 52.6272 52.9633 53.2649 53.7299 53.9445 54.2098 64.9257 67.5310 68.3761 68.3959 68.6418 69.4835 69.5615 69.8832 72.2798 73.1733 73.6470 74.1026 74.3904 74.7769 75.3492 75.5702 75.9321 78.7472 78.9601 686.3475 688.3402 689.5942 692.5159 692.9316 695.3230 695.6831 695.8703 698.3927 1.0000000 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 27 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 H -0.911990 0.467829 0.454078 0.508181 0.475585 0.464577 -0.864844 0.475507 -0.913446 0.506218 0.475677 0.503207 -0.891953 0.481376 -0.906364 0.482002 -0.906614 0.468437 -0.902756 0.476736 0.476177 -0.897682 0.478184 0.476273 -0.902742 0.473656 0.480757 0.473935 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 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 H 8.9120 0.5322 0.5459 0.4918 0.5244 0.5354 8.8648 0.5245 8.9134 0.4938 0.5243 0.4968 8.8920 0.5186 8.9064 0.5180 8.9066 0.5316 8.9028 0.5233 0.5238 8.8977 0.5218 0.5237 8.9027 0.5263 0.5192 0.5261 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 1.0000 -0.9120 0.4678 0.4541 0.5082 0.4756 0.4646 -0.8648 0.4755 -0.9134 0.5062 0.4757 0.5032 -0.8920 0.4814 -0.9064 0.4820 -0.9066 0.4684 -0.9028 0.4767 0.4762 -0.8977 0.4782 0.4763 -0.9027 0.4737 0.4808 0.4739 1.6375 0.8031 0.7916 0.7678 0.7588 0.7690 1.6942 0.7581 1.6642 0.7705 0.7583 0.7746 1.7104 0.7907 1.6625 0.7911 1.6453 0.8018 1.6753 0.7580 0.7987 1.7004 0.7953 0.7590 1.6685 0.7604 0.7921 0.7605 1.6375 0.8031 0.7916 0.7678 0.7588 0.7690 1.6942 0.7581 1.6642 0.7705 0.7583 0.7746 1.7104 0.7907 1.6625 0.7911 1.6453 0.8018 1.6753 0.7580 0.7987 1.7004 0.7953 0.7590 1.6685 0.7604 0.7921 0.7605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6754 0.7552 0.1728 0.1280 0.5278 0.2394 0.7568 0.7697 0.7593 0.7595 0.1625 0.5374 0.5381 0.2304 0.2349 0.6259 0.1591 0.6296 0.7601 0.6661 0.1793 0.1343 0.7564 0.6172 0.6191 0.7562 0.1502 0.7607 0.6391 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010006041 -686.975356338157 0.38833 0.55994 0.94827 -2.05483 0.26328 -1.79156 -0.70264 0.19468 -0.50795 2.08972 5.31164 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.115,-1.5647,-.3532;-.1572,-1.764,-.3194;-1.2847,-1.088,.4679;1.5818,1.2097,.5879;2.0506,-2.5002,-.8;-3.9632,1.222,.0568;1.7501,-3.8077,2.0032;2.6501,-3.76,2.3422;.8338,1.9224,.5167;-.0172,1.5726,.9815;1.6792,-4.7021,1.6507;.6062,2.0636,-.4779;1.586,-2.1012,-.0562;1.6602,-2.752,.6853;2.6726,.2115,.7057;2.309,-.6613,.4112;-3.1801,1.7372,-.1584;-2.7782,1.2779,-.9256;-1.2849,1.0599,1.5908;-1.4513,1.4917,2.4361;-2.029,1.3382,.9939;-1.7258,.3988,-2.0458;-1.4756,-.3826,-1.4884;-2.074,.049,-2.8721;.2147,2.2386,-1.9208;-.2457,3.0832,-1.9833;-.4868,1.5568,-2.0586;3.3444,.4385,.0529; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.8325845625 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 2.391e-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 0.015 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.115,-1.5647,-.3532;-.1572,-1.764,-.3194;-1.2847,-1.088,.4679;1.5818,1.2097,.5879;2.0506,-2.5002,-.8;-3.9632,1.222,.0568;1.7501,-3.8077,2.0032;2.6501,-3.76,2.3422;.8338,1.9224,.5167;-.0172,1.5726,.9815;1.6792,-4.7021,1.6507;.6062,2.0636,-.4779;1.586,-2.1012,-.0562;1.6602,-2.752,.6853;2.6726,.2115,.7057;2.309,-.6613,.4112;-3.1801,1.7372,-.1584;-2.7782,1.2779,-.9256;-1.2849,1.0599,1.5908;-1.4513,1.4917,2.4361;-2.029,1.3382,.9939;-1.7258,.3988,-2.0458;-1.4756,-.3826,-1.4884;-2.074,.049,-2.8721;.2147,2.2386,-1.9208;-.2457,3.0832,-1.9833;-.4868,1.5568,-2.0586;3.3444,.4385,.0529; 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 2022 GEPOL Volume 1055.6248 GEPOL Surface-area 857.5947 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04012956 596.83258456 -1283.87271413 -2122.66337759 838.79066347 -0.13888073 -1369.67412832 682.63399876 2.00645460 45.000016050029 45.000016050029 90.000032100058 -45.138510273412 -4.026464810655 -49.164975084067 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3538 -530.6668 -530.5998 -530.5901 -530.5588 -530.5427 -530.5150 -530.2887 -530.2278 -31.8496 -30.8543 -30.7377 -30.6087 -30.5404 -30.2461 -30.2159 -30.0196 -29.8677 -17.1901 -17.0953 -16.5696 -16.4146 -16.3355 -16.2952 -16.2424 -16.2301 -16.0240 -15.8914 -13.6657 -13.4558 -13.2362 -12.7577 -12.6123 -12.4216 -12.1692 -12.0392 -11.6527 -10.6910 -10.4905 -10.4689 -10.4471 -10.3713 -10.3032 -10.1783 -10.1306 2.7489 3.4471 4.2463 4.3152 4.7210 5.0061 5.2046 5.7794 6.1741 6.9031 7.6811 7.8660 8.3670 8.8549 9.0824 9.4376 9.8382 10.1681 10.5150 20.8969 21.4408 22.0230 22.4461 22.9991 23.2366 23.3361 23.3886 24.0344 24.1061 24.8791 24.9628 25.4292 25.8989 26.1020 26.2599 26.3144 26.7342 26.8869 27.2524 27.5700 27.9121 28.3554 28.5442 28.6487 29.1052 30.6619 30.7145 31.1650 31.3603 31.5490 31.7724 32.1718 32.4127 32.5748 32.9914 33.1725 33.3942 33.7101 34.2885 34.8519 35.4966 36.2413 37.5500 39.0247 39.7239 46.4294 46.8020 46.8502 47.2265 47.6811 47.8420 47.8867 47.9304 47.9751 48.0360 48.1339 48.1709 48.2449 48.2657 48.3052 48.3582 48.4054 48.4388 48.6000 48.6556 48.7754 48.9230 49.1259 49.4130 49.8888 50.1070 50.8329 51.5368 52.2418 52.6376 52.9710 53.2747 53.7302 53.9461 54.2171 65.0052 67.6479 68.3521 68.4297 68.5718 69.4701 69.5841 69.9154 72.3867 73.1662 73.5870 74.1859 74.4466 74.8090 75.3640 75.6060 75.9777 78.7687 78.9532 686.3683 688.3489 689.6015 692.5178 692.9474 695.3307 695.6836 695.8821 698.3858 1.0000000 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 27 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 H -0.912621 0.468022 0.453968 0.508197 0.475728 0.464831 -0.864736 0.475520 -0.913303 0.506138 0.475377 0.503280 -0.891826 0.481512 -0.906020 0.482029 -0.906481 0.468302 -0.902786 0.476678 0.476158 -0.897990 0.478413 0.476008 -0.902678 0.473720 0.480695 0.473865 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 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 H 8.9126 0.5320 0.5460 0.4918 0.5243 0.5352 8.8647 0.5245 8.9133 0.4939 0.5246 0.4967 8.8918 0.5185 8.9060 0.5180 8.9065 0.5317 8.9028 0.5233 0.5238 8.8980 0.5216 0.5240 8.9027 0.5263 0.5193 0.5261 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 1.0000 -0.9126 0.4680 0.4540 0.5082 0.4757 0.4648 -0.8647 0.4755 -0.9133 0.5061 0.4754 0.5033 -0.8918 0.4815 -0.9060 0.4820 -0.9065 0.4683 -0.9028 0.4767 0.4762 -0.8980 0.4784 0.4760 -0.9027 0.4737 0.4807 0.4739 1.6363 0.8033 0.7916 0.7678 0.7586 0.7688 1.6943 0.7582 1.6644 0.7707 0.7584 0.7745 1.7110 0.7906 1.6628 0.7911 1.6455 0.8018 1.6752 0.7581 0.7989 1.6999 0.7950 0.7592 1.6685 0.7604 0.7922 0.7605 1.6363 0.8033 0.7916 0.7678 0.7586 0.7688 1.6943 0.7582 1.6644 0.7707 0.7584 0.7745 1.7110 0.7906 1.6628 0.7911 1.6455 0.8018 1.6752 0.7581 0.7989 1.6999 0.7950 0.7592 1.6685 0.7604 0.7922 0.7605 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6744 0.7555 0.1723 0.1292 0.5280 0.2392 0.7566 0.7696 0.7595 0.7596 0.1623 0.5374 0.5381 0.2306 0.2347 0.6260 0.1586 0.6303 0.7602 0.6666 0.1793 0.1337 0.7564 0.6173 0.6193 0.7564 0.1500 0.7606 0.6394 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010001370 -686.975508096914 0.36658 0.56504 0.93163 -2.07436 0.26658 -1.80778 -0.70646 0.19546 -0.51101 2.09693 5.32998 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1159,-1.5637,-.3553;-.1584,-1.7613,-.3153;-1.2939,-1.093,.4664;1.5854,1.2164,.5863;2.0349,-2.4948,-.7992;-3.9623,1.2134,.0589;1.7516,-3.8109,2.003;2.6544,-3.7605,2.3359;.8338,1.9255,.5184;-.0148,1.5685,.9821;1.6797,-4.7034,1.6516;.6052,2.0675,-.4759;1.5776,-2.0969,-.0505;1.6546,-2.7504,.6881;2.674,.2157,.7048;2.3083,-.6568,.414;-3.1804,1.7335,-.1553;-2.7791,1.2772,-.9245;-1.2832,1.058,1.5929;-1.4492,1.4897,2.4384;-2.0259,1.3372,.9955;-1.7261,.3983,-2.0497;-1.4714,-.3814,-1.4919;-2.072,.0466,-2.8761;.2192,2.2361,-1.9208;-.2379,3.082,-1.9897;-.4834,1.5561,-2.0603;3.345,.4393,.0509; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.8038136310 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 2.393e-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 0.024 sec Total time needed 0.030 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1159,-1.5637,-.3553;-.1584,-1.7613,-.3153;-1.2939,-1.093,.4664;1.5854,1.2164,.5863;2.0349,-2.4948,-.7992;-3.9623,1.2134,.0589;1.7516,-3.8109,2.003;2.6544,-3.7605,2.3359;.8338,1.9255,.5184;-.0148,1.5685,.9821;1.6797,-4.7034,1.6516;.6052,2.0675,-.4759;1.5776,-2.0969,-.0505;1.6546,-2.7504,.6881;2.674,.2157,.7048;2.3083,-.6568,.414;-3.1804,1.7335,-.1553;-2.7791,1.2772,-.9245;-1.2832,1.058,1.5929;-1.4492,1.4897,2.4384;-2.0259,1.3372,.9955;-1.7261,.3983,-2.0497;-1.4714,-.3814,-1.4919;-2.072,.0466,-2.8761;.2192,2.2361,-1.9208;-.2379,3.082,-1.9897;-.4834,1.5561,-2.0603;3.345,.4393,.0509; 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 2025 GEPOL Volume 1055.6454 GEPOL Surface-area 857.6659 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04013411 596.80381363 -1283.84394774 -2122.61063629 838.76668855 -0.13884577 -1369.68375737 682.64362326 2.00644042 45.000017176393 45.000017176393 90.000034352786 -45.139520154110 -4.026482534278 -49.166002688388 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3572 -530.6758 -530.6052 -530.5889 -530.5617 -530.5562 -530.5072 -530.2765 -530.2346 -31.8533 -30.8627 -30.7332 -30.6082 -30.5505 -30.2533 -30.2185 -30.0188 -29.8670 -17.1901 -17.0968 -16.5655 -16.4212 -16.3379 -16.3044 -16.2513 -16.2354 -16.0143 -15.8984 -13.6681 -13.4567 -13.2340 -12.7606 -12.6155 -12.4194 -12.1736 -12.0411 -11.6518 -10.6933 -10.4945 -10.4695 -10.4528 -10.3691 -10.3068 -10.1726 -10.1321 2.7500 3.4493 4.2481 4.3129 4.7222 5.0018 5.2049 5.7809 6.1814 6.8990 7.6917 7.8594 8.3589 8.8640 9.0788 9.4323 9.8521 10.1665 10.5069 20.8920 21.4383 22.0332 22.4400 23.0095 23.2385 23.3452 23.3873 24.0375 24.1020 24.8805 24.9599 25.4313 25.8955 26.1007 26.2554 26.3128 26.7259 26.9017 27.2495 27.5781 27.9094 28.3574 28.5353 28.6536 29.1107 30.6425 30.7380 31.1645 31.3570 31.5446 31.7694 32.1717 32.4096 32.5786 32.9827 33.1636 33.3994 33.7129 34.2947 34.8415 35.4927 36.2208 37.5355 39.0249 39.7218 46.4315 46.7979 46.8446 47.2213 47.6784 47.8369 47.8832 47.9247 47.9727 48.0365 48.1313 48.1693 48.2413 48.2642 48.2991 48.3597 48.3989 48.4394 48.6004 48.6543 48.7763 48.9187 49.1241 49.4118 49.8865 50.0968 50.8172 51.5333 52.2477 52.6425 52.9779 53.2820 53.7433 53.9333 54.2329 65.0227 67.7086 68.3155 68.4349 68.5539 69.4628 69.5862 69.9118 72.4220 73.1517 73.5547 74.1929 74.4929 74.8310 75.3762 75.5786 75.9572 78.7761 78.9466 686.3624 688.3579 689.5904 692.5061 692.9489 695.3288 695.6670 695.8884 698.3831 1.0000000 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 27 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 H -0.913623 0.468430 0.454026 0.508233 0.475835 0.464667 -0.865155 0.475681 -0.913130 0.506179 0.475453 0.503313 -0.891690 0.481635 -0.906052 0.482102 -0.905711 0.467929 -0.902920 0.476655 0.476113 -0.898052 0.478346 0.475836 -0.902565 0.473814 0.480554 0.474096 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 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 H 8.9136 0.5316 0.5460 0.4918 0.5242 0.5353 8.8652 0.5243 8.9131 0.4938 0.5245 0.4967 8.8917 0.5184 8.9061 0.5179 8.9057 0.5321 8.9029 0.5233 0.5239 8.8981 0.5217 0.5242 8.9026 0.5262 0.5194 0.5259 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 1.0000 -0.9136 0.4684 0.4540 0.5082 0.4758 0.4647 -0.8652 0.4757 -0.9131 0.5062 0.4755 0.5033 -0.8917 0.4816 -0.9061 0.4821 -0.9057 0.4679 -0.9029 0.4767 0.4761 -0.8981 0.4783 0.4758 -0.9026 0.4738 0.4806 0.4741 1.6351 0.8030 0.7914 0.7678 0.7584 0.7690 1.6938 0.7581 1.6648 0.7706 0.7583 0.7745 1.7114 0.7906 1.6629 0.7910 1.6464 0.8021 1.6747 0.7581 0.7990 1.6996 0.7950 0.7594 1.6686 0.7603 0.7924 0.7603 1.6351 0.8030 0.7914 0.7678 0.7584 0.7690 1.6938 0.7581 1.6648 0.7706 0.7583 0.7745 1.7114 0.7906 1.6629 0.7910 1.6464 0.8021 1.6747 0.7581 0.7990 1.6996 0.7950 0.7594 1.6686 0.7603 0.7924 0.7603 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6731 0.7557 0.1720 0.1303 0.5282 0.2389 0.7565 0.7698 0.7594 0.7595 0.1621 0.5375 0.5382 0.2304 0.2347 0.6262 0.1579 0.6309 0.7600 0.6675 0.1792 0.1333 0.7565 0.6175 0.6195 0.7566 0.1499 0.7606 0.6397 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009997866 -686.975548522010 0.36825 0.57131 0.93956 -2.07629 0.27122 -1.80508 -0.72107 0.19657 -0.52450 2.10147 5.34151 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1192,-1.5635,-.3575;-.1615,-1.7601,-.312;-1.3044,-1.0962,.4641;1.5847,1.2198,.5919;2.0163,-2.4882,-.7973;-3.9601,1.2046,.0621;1.754,-3.8139,2.0023;2.6585,-3.7615,2.3301;.8359,1.9311,.5187;-.0139,1.5794,.9843;1.6807,-4.7059,1.6512;.6091,2.0651,-.4771;1.5659,-2.0911,-.044;1.6462,-2.7467,.692;2.6764,.2211,.7035;2.3079,-.6503,.4152;-3.1794,1.7276,-.1513;-2.7801,1.2729,-.9221;-1.2777,1.0556,1.595;-1.4462,1.4847,2.4413;-2.023,1.3296,.9986;-1.7241,.3977,-2.0551;-1.4714,-.3818,-1.496;-2.069,.0457,-2.8818;.2258,2.2337,-1.9224;-.2295,3.0803,-1.9949;-.477,1.5544,-2.0631;3.3449,.4436,.0469; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.7495969013 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 2.396e-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 0.116 sec Total time needed 0.141 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1192,-1.5635,-.3575;-.1615,-1.7601,-.312;-1.3044,-1.0962,.4641;1.5847,1.2198,.5919;2.0163,-2.4882,-.7973;-3.9601,1.2046,.0621;1.754,-3.8139,2.0023;2.6585,-3.7615,2.3301;.8359,1.9311,.5187;-.0139,1.5794,.9843;1.6807,-4.7059,1.6512;.6091,2.0651,-.4771;1.5659,-2.0911,-.044;1.6462,-2.7467,.692;2.6764,.2211,.7035;2.3079,-.6503,.4152;-3.1794,1.7276,-.1513;-2.7801,1.2729,-.9221;-1.2777,1.0556,1.595;-1.4462,1.4847,2.4413;-2.023,1.3296,.9986;-1.7241,.3977,-2.0551;-1.4714,-.3818,-1.496;-2.069,.0457,-2.8818;.2258,2.2337,-1.9224;-.2295,3.0803,-1.9949;-.477,1.5544,-2.0631;3.3449,.4436,.0469; 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 2023 GEPOL Volume 1055.8238 GEPOL Surface-area 857.8266 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04013614 596.74959690 -1283.78973304 -2122.50298664 838.71325360 -0.13882101 -1369.68362180 682.64348566 2.00644062 45.000018126685 45.000018126685 90.000036253371 -45.139614114208 -4.026428872779 -49.166042986988 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3604 -530.6685 -530.6089 -530.5890 -530.5650 -530.5577 -530.5011 -530.2886 -530.2161 -31.8566 -30.8639 -30.7288 -30.6099 -30.5511 -30.2552 -30.2199 -30.0223 -29.8629 -17.1877 -17.0993 -16.5618 -16.4236 -16.3408 -16.3117 -16.2551 -16.2355 -16.0098 -15.8964 -13.6695 -13.4563 -13.2310 -12.7616 -12.6121 -12.4243 -12.1717 -12.0399 -11.6507 -10.6932 -10.4965 -10.4707 -10.4523 -10.3693 -10.3070 -10.1785 -10.1233 2.7508 3.4510 4.2474 4.3101 4.7224 5.0005 5.2056 5.7842 6.1859 6.8965 7.6996 7.8516 8.3459 8.8703 9.0718 9.4218 9.8686 10.1652 10.4961 20.8993 21.4423 22.0343 22.4370 23.0173 23.2400 23.3488 23.3907 24.0439 24.0991 24.8825 24.9608 25.4331 25.8950 26.0992 26.2588 26.3077 26.7189 26.9124 27.2433 27.5826 27.9110 28.3504 28.5266 28.6530 29.1296 30.6288 30.7727 31.1556 31.3580 31.5376 31.7629 32.1876 32.4031 32.5833 32.9729 33.1555 33.4062 33.7092 34.2944 34.8460 35.4943 36.2039 37.5157 39.0359 39.6987 46.4371 46.7939 46.8441 47.2177 47.6835 47.8311 47.8836 47.9243 47.9706 48.0348 48.1285 48.1709 48.2440 48.2626 48.2963 48.3605 48.3952 48.4385 48.6020 48.6533 48.7776 48.9142 49.1176 49.4066 49.8928 50.0833 50.8053 51.5535 52.2512 52.6523 52.9838 53.2900 53.7446 53.9129 54.2350 65.0300 67.7574 68.2883 68.4239 68.5335 69.4541 69.5777 69.9117 72.4385 73.1483 73.5229 74.1915 74.5212 74.8551 75.3884 75.5421 75.9215 78.7713 78.9387 686.3624 688.3636 689.5783 692.5004 692.9515 695.3154 695.6420 695.8965 698.3786 1.0000000 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 27 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 H -0.914205 0.468670 0.453747 0.508190 0.475941 0.464724 -0.865160 0.475571 -0.912882 0.506064 0.475460 0.503395 -0.891547 0.481696 -0.905628 0.482049 -0.905428 0.467661 -0.902826 0.476619 0.476172 -0.898196 0.478128 0.475633 -0.902443 0.473926 0.480449 0.474221 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 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 H 8.9142 0.5313 0.5463 0.4918 0.5241 0.5353 8.8652 0.5244 8.9129 0.4939 0.5245 0.4966 8.8915 0.5183 8.9056 0.5180 8.9054 0.5323 8.9028 0.5234 0.5238 8.8982 0.5219 0.5244 8.9024 0.5261 0.5196 0.5258 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 1.0000 -0.9142 0.4687 0.4537 0.5082 0.4759 0.4647 -0.8652 0.4756 -0.9129 0.5061 0.4755 0.5034 -0.8915 0.4817 -0.9056 0.4820 -0.9054 0.4677 -0.9028 0.4766 0.4762 -0.8982 0.4781 0.4756 -0.9024 0.4739 0.4804 0.4742 1.6342 0.8030 0.7916 0.7678 0.7583 0.7689 1.6937 0.7582 1.6653 0.7708 0.7583 0.7743 1.7119 0.7906 1.6634 0.7910 1.6467 0.8024 1.6750 0.7581 0.7989 1.6991 0.7953 0.7596 1.6686 0.7602 0.7925 0.7602 1.6342 0.8030 0.7916 0.7678 0.7583 0.7689 1.6937 0.7582 1.6653 0.7708 0.7583 0.7743 1.7119 0.7906 1.6634 0.7910 1.6467 0.8024 1.6750 0.7581 0.7989 1.6991 0.7953 0.7596 1.6686 0.7602 0.7925 0.7602 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6717 0.7561 0.1721 0.1317 0.5286 0.2386 0.7564 0.7698 0.7594 0.7595 0.1619 0.5377 0.5381 0.2306 0.2345 0.6263 0.1569 0.6318 0.7599 0.6683 0.1787 0.1328 0.7565 0.6178 0.6197 0.7568 0.1498 0.7605 0.6401 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009992406 -686.975582164568 0.35077 0.57800 0.92876 -2.08328 0.27736 -1.80593 -0.72523 0.19903 -0.52620 2.09783 5.33225 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1259,-1.5645,-.3607;-.1674,-1.7605,-.308;-1.3189,-1.0992,.4603;1.5889,1.2296,.5914;1.9945,-2.4794,-.7942;-3.9566,1.1909,.0668;1.757,-3.8164,2.001;2.6629,-3.7627,2.3238;.8369,1.9375,.5209;-.0103,1.5789,.9858;1.6823,-4.7089,1.649;.61,2.071,-.4751;1.551,-2.0832,-.0365;1.6348,-2.7411,.6969;2.679,.2285,.7027;2.3056,-.6412,.4172;-3.1793,1.7182,-.1463;-2.7808,1.2666,-.9189;-1.2726,1.0521,1.5987;-1.4408,1.4812,2.445;-2.0186,1.3248,1.0029;-1.7205,.3971,-2.0614;-1.4737,-.3832,-1.5008;-2.0646,.0459,-2.8888;.2354,2.2295,-1.9237;-.2169,3.0769,-2.0041;-.4679,1.5515,-2.0659;3.3464,.4477,.0436; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.6733666466 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 2.401e-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 0.037 sec Total time needed 0.043 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1259,-1.5645,-.3607;-.1674,-1.7605,-.308;-1.3189,-1.0992,.4603;1.5889,1.2296,.5914;1.9945,-2.4794,-.7942;-3.9566,1.1909,.0668;1.757,-3.8164,2.001;2.6629,-3.7627,2.3238;.8369,1.9375,.5209;-.0103,1.5789,.9858;1.6823,-4.7089,1.649;.61,2.071,-.4751;1.551,-2.0832,-.0365;1.6348,-2.7411,.6969;2.679,.2285,.7027;2.3056,-.6412,.4172;-3.1793,1.7182,-.1463;-2.7808,1.2666,-.9189;-1.2726,1.0521,1.5987;-1.4408,1.4812,2.445;-2.0186,1.3248,1.0029;-1.7205,.3971,-2.0614;-1.4737,-.3832,-1.5008;-2.0646,.0459,-2.8888;.2354,2.2295,-1.9237;-.2169,3.0769,-2.0041;-.4679,1.5515,-2.0659;3.3464,.4477,.0436; 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 2022 GEPOL Volume 1056.0349 GEPOL Surface-area 857.9411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04014250 596.67336665 -1283.71350915 -2122.35473644 838.64122729 -0.13882622 -1369.68188802 682.64174552 2.00644320 45.000022927755 45.000022927755 90.000045855509 -45.139395623057 -4.026333365369 -49.165728988426 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3650 -530.6665 -530.6148 -530.5900 -530.5676 -530.5647 -530.4936 -530.2944 -530.2033 -31.8614 -30.8632 -30.7244 -30.6123 -30.5492 -30.2568 -30.2204 -30.0273 -29.8560 -17.1849 -17.1020 -16.5573 -16.4236 -16.3430 -16.3185 -16.2540 -16.2360 -16.0063 -15.8904 -13.6711 -13.4571 -13.2285 -12.7638 -12.6089 -12.4254 -12.1765 -12.0398 -11.6502 -10.6944 -10.4994 -10.4719 -10.4517 -10.3685 -10.3070 -10.1838 -10.1139 2.7503 3.4511 4.2432 4.3056 4.7216 5.0029 5.2074 5.7861 6.1843 6.8900 7.7044 7.8439 8.3334 8.8756 9.0623 9.4060 9.8865 10.1635 10.4808 20.9015 21.4408 22.0413 22.4292 23.0325 23.2416 23.3519 23.3931 24.0517 24.0967 24.8879 24.9586 25.4345 25.8919 26.0980 26.2541 26.3013 26.7094 26.9241 27.2441 27.5913 27.9065 28.3443 28.5178 28.6584 29.1371 30.6190 30.8090 31.1398 31.3590 31.5322 31.7594 32.1943 32.3944 32.5920 32.9574 33.1387 33.4111 33.7148 34.2979 34.8246 35.4951 36.1756 37.5039 39.0487 39.6960 46.4434 46.7889 46.8359 47.2108 47.6906 47.8244 47.8809 47.9186 47.9654 48.0385 48.1275 48.1756 48.2458 48.2591 48.2942 48.3624 48.3950 48.4381 48.6030 48.6540 48.7804 48.9093 49.1070 49.4046 49.8931 50.0669 50.7853 51.5552 52.2570 52.6529 52.9888 53.2999 53.7572 53.8825 54.2450 65.0222 67.7902 68.2618 68.4058 68.5322 69.4470 69.5712 69.9121 72.4293 73.1282 73.4933 74.1808 74.5397 74.8732 75.4004 75.5008 75.9031 78.7604 78.9377 686.3570 688.3651 689.5620 692.4920 692.9504 695.3031 695.6141 695.9114 698.3719 1.0000000 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 27 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 H -0.915000 0.468986 0.453489 0.508110 0.476053 0.464749 -0.865295 0.475486 -0.912580 0.506061 0.475544 0.503428 -0.891345 0.481794 -0.905146 0.481925 -0.904945 0.467255 -0.902842 0.476620 0.476264 -0.898380 0.477896 0.475374 -0.902249 0.474035 0.480271 0.474442 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 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 H 8.9150 0.5310 0.5465 0.4919 0.5239 0.5353 8.8653 0.5245 8.9126 0.4939 0.5245 0.4966 8.8913 0.5182 8.9051 0.5181 8.9049 0.5327 8.9028 0.5234 0.5237 8.8984 0.5221 0.5246 8.9022 0.5260 0.5197 0.5256 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 1.0000 -0.9150 0.4690 0.4535 0.5081 0.4761 0.4647 -0.8653 0.4755 -0.9126 0.5061 0.4755 0.5034 -0.8913 0.4818 -0.9051 0.4819 -0.9049 0.4673 -0.9028 0.4766 0.4763 -0.8984 0.4779 0.4754 -0.9022 0.4740 0.4803 0.4744 1.6332 0.8028 0.7918 0.7679 0.7581 0.7688 1.6934 0.7583 1.6658 0.7708 0.7583 0.7743 1.7126 0.7906 1.6641 0.7911 1.6472 0.8027 1.6748 0.7581 0.7988 1.6985 0.7955 0.7598 1.6689 0.7601 0.7928 0.7600 1.6332 0.8028 0.7918 0.7679 0.7581 0.7688 1.6934 0.7583 1.6658 0.7708 0.7583 0.7743 1.7126 0.7906 1.6641 0.7911 1.6472 0.8027 1.6748 0.7581 0.7988 1.6985 0.7955 0.7598 1.6689 0.7601 0.7928 0.7600 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6699 0.7565 0.1722 0.1333 0.5290 0.2384 0.7563 0.7698 0.7595 0.7595 0.1617 0.5378 0.5381 0.2305 0.2346 0.6265 0.1557 0.6331 0.7597 0.6694 0.1781 0.1322 0.7565 0.6182 0.6197 0.7570 0.1496 0.7604 0.6405 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009985311 -686.975623244360 0.34210 0.58695 0.92905 -2.08461 0.28467 -1.79993 -0.74044 0.20217 -0.53826 2.09586 5.32724 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1334,-1.5675,-.3639;-.1736,-1.759,-.305;-1.3333,-1.1027,.4564;1.5914,1.2356,.5928;1.9815,-2.4731,-.7921;-3.954,1.1788,.0703;1.7576,-3.8168,2;2.6644,-3.7629,2.3192;.8384,1.9422,.5212;-.0077,1.5818,.9865;1.683,-4.7094,1.6458;.6125,2.0722,-.4757;1.5417,-2.0775,-.0319;1.6287,-2.737,.6998;2.6812,.2335,.703;2.3043,-.6358,.4212;-3.1797,1.7098,-.142;-2.7805,1.2638,-.9173;-1.2678,1.0507,1.6011;-1.4368,1.4786,2.4478;-2.0153,1.3211,1.0063;-1.7184,.3971,-2.0639;-1.4693,-.3825,-1.5035;-2.0612,.0448,-2.8913;.2417,2.226,-1.9255;-.207,3.0749,-2.0097;-.4638,1.5504,-2.068;3.3457,.4502,.0397; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.6102494757 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 2.404e-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 0.039 sec Total time needed 0.052 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1334,-1.5675,-.3639;-.1736,-1.759,-.305;-1.3333,-1.1027,.4564;1.5914,1.2356,.5928;1.9815,-2.4731,-.7921;-3.954,1.1788,.0703;1.7576,-3.8168,2;2.6644,-3.7629,2.3192;.8384,1.9422,.5212;-.0077,1.5818,.9865;1.683,-4.7094,1.6458;.6125,2.0722,-.4757;1.5417,-2.0775,-.0319;1.6287,-2.737,.6998;2.6812,.2335,.703;2.3043,-.6358,.4212;-3.1797,1.7098,-.142;-2.7805,1.2638,-.9173;-1.2678,1.0507,1.6011;-1.4368,1.4786,2.4478;-2.0153,1.3211,1.0063;-1.7184,.3971,-2.0639;-1.4693,-.3825,-1.5035;-2.0612,.0448,-2.8913;.2417,2.226,-1.9255;-.207,3.0749,-2.0097;-.4638,1.5504,-2.068;3.3457,.4502,.0397; 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 2024 GEPOL Volume 1056.2561 GEPOL Surface-area 858.2637 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04013870 596.61024948 -1283.65038817 -2122.22471292 838.57432474 -0.13893874 -1369.67880066 682.63866197 2.00644774 45.000021130077 45.000021130077 90.000042260153 -45.138967966518 -4.026250087104 -49.165218053623 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3675 -530.6674 -530.6165 -530.5892 -530.5693 -530.5688 -530.4910 -530.2938 -530.2016 -31.8641 -30.8616 -30.7231 -30.6129 -30.5472 -30.2567 -30.2203 -30.0293 -29.8517 -17.1821 -17.1037 -16.5554 -16.4209 -16.3425 -16.3181 -16.2486 -16.2330 -16.0065 -15.8868 -13.6726 -13.4572 -13.2284 -12.7644 -12.6089 -12.4262 -12.1799 -12.0406 -11.6524 -10.6945 -10.4993 -10.4724 -10.4515 -10.3678 -10.3080 -10.1852 -10.1090 2.7486 3.4501 4.2395 4.3024 4.7203 5.0067 5.2098 5.7821 6.1806 6.8851 7.7014 7.8407 8.3274 8.8749 9.0585 9.3965 9.8918 10.1640 10.4692 20.9032 21.4384 22.0474 22.4257 23.0379 23.2438 23.3488 23.3945 24.0572 24.0947 24.8902 24.9508 25.4378 25.8845 26.0946 26.2523 26.2974 26.7036 26.9358 27.2433 27.5966 27.9064 28.3471 28.5114 28.6633 29.1428 30.6070 30.8272 31.1249 31.3607 31.5312 31.7574 32.1905 32.3818 32.6036 32.9460 33.1291 33.4182 33.7153 34.2979 34.8165 35.4972 36.1601 37.4900 39.0542 39.6882 46.4467 46.7867 46.8314 47.2072 47.6926 47.8222 47.8789 47.9163 47.9633 48.0358 48.1280 48.1762 48.2502 48.2577 48.2956 48.3619 48.3970 48.4367 48.6036 48.6532 48.7826 48.9074 49.1034 49.4015 49.8903 50.0548 50.7687 51.5543 52.2583 52.6536 52.9894 53.3069 53.7646 53.8598 54.2536 65.0120 67.7900 68.2445 68.3906 68.5398 69.4404 69.5644 69.9018 72.4140 73.1218 73.4869 74.1721 74.5407 74.8621 75.3992 75.4775 75.8772 78.7539 78.9358 686.3514 688.3681 689.5534 692.4897 692.9408 695.2968 695.5964 695.9186 698.3697 1.0000000 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 27 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 H -0.915150 0.469073 0.453328 0.508039 0.476049 0.464782 -0.865292 0.475449 -0.912362 0.506021 0.475554 0.503428 -0.891237 0.481805 -0.904804 0.481791 -0.904784 0.467098 -0.902877 0.476580 0.476319 -0.898473 0.477693 0.475265 -0.902177 0.474082 0.480241 0.474559 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 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 H 8.9152 0.5309 0.5467 0.4920 0.5240 0.5352 8.8653 0.5246 8.9124 0.4940 0.5244 0.4966 8.8912 0.5182 8.9048 0.5182 8.9048 0.5329 8.9029 0.5234 0.5237 8.8985 0.5223 0.5247 8.9022 0.5259 0.5198 0.5254 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 1.0000 -0.9152 0.4691 0.4533 0.5080 0.4760 0.4648 -0.8653 0.4754 -0.9124 0.5060 0.4756 0.5034 -0.8912 0.4818 -0.9048 0.4818 -0.9048 0.4671 -0.9029 0.4766 0.4763 -0.8985 0.4777 0.4753 -0.9022 0.4741 0.4802 0.4746 1.6331 0.8027 0.7918 0.7680 0.7581 0.7688 1.6934 0.7583 1.6662 0.7709 0.7583 0.7742 1.7128 0.7906 1.6646 0.7912 1.6473 0.8029 1.6747 0.7582 0.7987 1.6982 0.7958 0.7599 1.6690 0.7600 0.7929 0.7599 1.6331 0.8027 0.7918 0.7680 0.7581 0.7688 1.6934 0.7583 1.6662 0.7709 0.7583 0.7742 1.7128 0.7906 1.6646 0.7912 1.6473 0.8029 1.6747 0.7582 0.7987 1.6982 0.7958 0.7599 1.6690 0.7600 0.7929 0.7599 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6690 0.7568 0.1725 0.1341 0.5294 0.2382 0.7563 0.7698 0.7595 0.7595 0.1617 0.5380 0.5380 0.2305 0.2346 0.6266 0.1550 0.6339 0.7596 0.6699 0.1777 0.1318 0.7566 0.6185 0.6197 0.7572 0.1496 0.7603 0.6406 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009980993 -686.975647793261 0.34160 0.59133 0.93292 -2.08108 0.28891 -1.79217 -0.74936 0.20349 -0.54586 2.09289 5.31970 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1496,-1.5745,-.37;-.1878,-1.757,-.2986;-1.3627,-1.112,.4489;1.5972,1.2485,.5949;1.9553,-2.46,-.7885;-3.948,1.154,.0793;1.7577,-3.8163,1.9981;2.668,-3.762,2.3072;.8416,1.9521,.5228;-.0019,1.5863,.988;1.6829,-4.7078,1.6395;.6172,2.0775,-.4752;1.5248,-2.0654,-.0222;1.6178,-2.729,.7053;2.6856,.2432,.704;2.3011,-.624,.4272;-3.1802,1.6923,-.1351;-2.7787,1.254,-.913;-1.2582,1.0483,1.6054;-1.4291,1.4751,2.4522;-2.0088,1.3134,1.0122;-1.7109,.3981,-2.0683;-1.4713,-.3844,-1.5077;-2.053,.0486,-2.8972;.2559,2.2192,-1.928;-.1887,3.0691,-2.0241;-.4508,1.5449,-2.0703;3.3448,.4549,.0333; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.5223507395 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 2.410e-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 0.010 sec Total time needed 0.015 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1496,-1.5745,-.37;-.1878,-1.757,-.2986;-1.3627,-1.112,.4489;1.5972,1.2485,.5949;1.9553,-2.46,-.7885;-3.948,1.154,.0793;1.7577,-3.8163,1.9981;2.668,-3.762,2.3072;.8416,1.9521,.5228;-.0019,1.5863,.988;1.6829,-4.7078,1.6395;.6172,2.0775,-.4752;1.5248,-2.0654,-.0222;1.6178,-2.729,.7053;2.6856,.2432,.704;2.3011,-.624,.4272;-3.1802,1.6923,-.1351;-2.7787,1.254,-.913;-1.2582,1.0483,1.6054;-1.4291,1.4751,2.4522;-2.0088,1.3134,1.0122;-1.7109,.3981,-2.0683;-1.4713,-.3844,-1.5077;-2.053,.0486,-2.8972;.2559,2.2192,-1.928;-.1887,3.0691,-2.0241;-.4508,1.5449,-2.0703;3.3448,.4549,.0333; 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 2027 GEPOL Volume 1056.6166 GEPOL Surface-area 858.9028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04011659 596.52235074 -1283.56246733 -2122.04452779 838.48206046 -0.13921109 -1369.67723911 682.63712252 2.00644998 45.000025105821 45.000025105821 90.000050211642 -45.138485870440 -4.026120533572 -49.164606404012 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3715 -530.6727 -530.6213 -530.5900 -530.5762 -530.5701 -530.4903 -530.2890 -530.2103 -31.8688 -30.8608 -30.7220 -30.6132 -30.5474 -30.2590 -30.2197 -30.0315 -29.8490 -17.1766 -17.1068 -16.5498 -16.4140 -16.3406 -16.3164 -16.2422 -16.2304 -16.0082 -15.8807 -13.6782 -13.4553 -13.2300 -12.7660 -12.6135 -12.4273 -12.1850 -12.0458 -11.6601 -10.6946 -10.4998 -10.4727 -10.4528 -10.3684 -10.3087 -10.1870 -10.1072 2.7448 3.4487 4.2332 4.2965 4.7168 5.0129 5.2142 5.7702 6.1745 6.8761 7.6920 7.8369 8.3190 8.8761 9.0523 9.3814 9.8969 10.1695 10.4492 20.9035 21.4330 22.0509 22.4183 23.0452 23.2442 23.3431 23.3961 24.0644 24.0937 24.8960 24.9345 25.4421 25.8643 26.0944 26.2431 26.2961 26.7032 26.9462 27.2390 27.6087 27.9040 28.3542 28.5071 28.6748 29.1502 30.6137 30.8577 31.0961 31.3638 31.5238 31.7532 32.1961 32.3635 32.6186 32.9265 33.1060 33.4230 33.7181 34.2897 34.7973 35.4951 36.1151 37.4601 39.0738 39.6819 46.4531 46.7830 46.8226 47.2025 47.6889 47.8169 47.8740 47.9075 47.9609 48.0320 48.1293 48.1780 48.2507 48.2598 48.2974 48.3607 48.3991 48.4354 48.6035 48.6500 48.7850 48.9038 49.0950 49.3958 49.8789 50.0315 50.7281 51.5479 52.2600 52.6420 52.9925 53.3173 53.7716 53.8295 54.2636 64.9970 67.7882 68.2167 68.3720 68.5553 69.4257 69.5571 69.8959 72.3920 73.1106 73.4880 74.1645 74.5265 74.8396 75.3894 75.4420 75.8635 78.7526 78.9314 686.3396 688.3705 689.5398 692.4866 692.9249 695.2925 695.5782 695.9301 698.3634 1.0000000 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 27 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 H -0.915224 0.469139 0.453252 0.507875 0.475982 0.464844 -0.865225 0.475457 -0.911996 0.505982 0.475515 0.503451 -0.891132 0.481797 -0.904255 0.481572 -0.904473 0.466765 -0.903072 0.476512 0.476326 -0.898580 0.477560 0.475096 -0.902222 0.474153 0.480241 0.474659 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 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 H 8.9152 0.5309 0.5467 0.4921 0.5240 0.5352 8.8652 0.5245 8.9120 0.4940 0.5245 0.4965 8.8911 0.5182 8.9043 0.5184 8.9045 0.5332 8.9031 0.5235 0.5237 8.8986 0.5224 0.5249 8.9022 0.5258 0.5198 0.5253 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 1.0000 -0.9152 0.4691 0.4533 0.5079 0.4760 0.4648 -0.8652 0.4755 -0.9120 0.5060 0.4755 0.5035 -0.8911 0.4818 -0.9043 0.4816 -0.9045 0.4668 -0.9031 0.4765 0.4763 -0.8986 0.4776 0.4751 -0.9022 0.4742 0.4802 0.4747 1.6331 0.8026 0.7916 0.7681 0.7581 0.7687 1.6936 0.7582 1.6668 0.7710 0.7583 0.7742 1.7130 0.7906 1.6654 0.7913 1.6474 0.8033 1.6740 0.7583 0.7986 1.6979 0.7959 0.7601 1.6689 0.7600 0.7929 0.7598 1.6331 0.8026 0.7916 0.7681 0.7581 0.7687 1.6936 0.7582 1.6668 0.7710 0.7583 0.7742 1.7130 0.7906 1.6654 0.7913 1.6474 0.8033 1.6740 0.7583 0.7986 1.6979 0.7959 0.7601 1.6689 0.7600 0.7929 0.7598 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6679 0.7576 0.1729 0.1352 0.5300 0.2379 0.7563 0.7697 0.7595 0.7596 0.1618 0.5382 0.5378 0.2304 0.2348 0.6266 0.1540 0.6351 0.7595 0.6707 0.1771 0.1315 0.7567 0.6190 0.6195 0.7573 0.1498 0.7603 0.6405 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009972490 -686.975685417095 0.32751 0.59629 0.92380 -2.08022 0.29568 -1.78455 -0.77270 0.20519 -0.56751 2.08808 5.30748 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1749,-1.5872,-.3806;-.2112,-1.756,-.2879;-1.4114,-1.1315,.4364;1.6056,1.2676,.6;1.9155,-2.4371,-.7819;-3.9371,1.1081,.0931;1.7575,-3.8144,1.9951;2.674,-3.7604,2.2871;.8474,1.9675,.5256;.0068,1.5956,.991;1.6809,-4.7027,1.6286;.6251,2.0849,-.4743;1.4994,-2.0446,-.0062;1.5997,-2.7154,.7141;2.6937,.2585,.7046;2.2966,-.6061,.4386;-3.1824,1.6646,-.1229;-2.7755,1.2432,-.9072;-1.243,1.0454,1.6117;-1.4171,1.471,2.4585;-1.9982,1.3009,1.0206;-1.7004,.4004,-2.0733;-1.4721,-.3868,-1.5139;-2.0402,.0557,-2.9053;.2786,2.2065,-1.9312;-.1545,3.0603,-2.0497;-.434,1.5379,-2.0721;3.342,.4606,.0199; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.3777710642 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 2.420e-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 0.022 sec Total time needed 0.029 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.1749,-1.5872,-.3806;-.2112,-1.756,-.2879;-1.4114,-1.1315,.4364;1.6056,1.2676,.6;1.9155,-2.4371,-.7819;-3.9371,1.1081,.0931;1.7575,-3.8144,1.9951;2.674,-3.7604,2.2871;.8474,1.9675,.5256;.0068,1.5956,.991;1.6809,-4.7027,1.6286;.6251,2.0849,-.4743;1.4994,-2.0446,-.0062;1.5997,-2.7154,.7141;2.6937,.2585,.7046;2.2966,-.6061,.4386;-3.1824,1.6646,-.1229;-2.7755,1.2432,-.9072;-1.243,1.0454,1.6117;-1.4171,1.471,2.4585;-1.9982,1.3009,1.0206;-1.7004,.4004,-2.0733;-1.4721,-.3868,-1.5139;-2.0402,.0557,-2.9053;.2786,2.2065,-1.9312;-.1545,3.0603,-2.0497;-.434,1.5379,-2.0721;3.342,.4606,.0199; 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 2024 GEPOL Volume 1057.4167 GEPOL Surface-area 860.3788 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04004487 596.37777106 -1283.41781593 -2121.74844980 838.33063387 -0.13967205 -1369.67068585 682.63064098 2.00645943 45.000028564457 45.000028564457 90.000057128913 -45.137294586374 -4.025889629434 -49.163184215809 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3768 -530.6761 -530.6269 -530.5889 -530.5845 -530.5737 -530.4904 -530.2942 -530.2171 -31.8739 -30.8599 -30.7187 -30.6109 -30.5472 -30.2604 -30.2170 -30.0310 -29.8449 -17.1697 -17.1071 -16.5391 -16.4034 -16.3355 -16.3124 -16.2382 -16.2230 -16.0056 -15.8735 -13.6862 -13.4488 -13.2321 -12.7686 -12.6192 -12.4285 -12.1923 -12.0526 -11.6701 -10.6929 -10.4990 -10.4730 -10.4534 -10.3680 -10.3089 -10.1895 -10.1052 2.7375 3.4468 4.2212 4.2884 4.7103 5.0169 5.2193 5.7475 6.1695 6.8619 7.6772 7.8236 8.3038 8.8792 9.0446 9.3589 9.8995 10.1778 10.4215 20.9017 21.4202 22.0572 22.4059 23.0550 23.2403 23.3437 23.3954 24.0677 24.0951 24.8973 24.9096 25.4502 25.8179 26.0835 26.2282 26.2973 26.6996 26.9682 27.2246 27.6287 27.8957 28.3666 28.5036 28.6978 29.1647 30.6112 30.9081 31.0453 31.3671 31.5094 31.7413 32.1935 32.3433 32.6497 32.9030 33.0765 33.4439 33.7227 34.2619 34.7643 35.4797 36.0396 37.3974 39.1018 39.6703 46.4642 46.7785 46.8131 47.1939 47.6844 47.8105 47.8694 47.8970 47.9576 48.0244 48.1310 48.1792 48.2537 48.2633 48.3003 48.3588 48.4022 48.4357 48.6044 48.6464 48.7876 48.8990 49.0855 49.3903 49.8568 49.9960 50.6563 51.5441 52.2633 52.6200 52.9982 53.3349 53.7492 53.8150 54.2838 64.9820 67.7701 68.1417 68.3500 68.5798 69.3944 69.5376 69.8770 72.3729 73.0888 73.4656 74.1543 74.5098 74.8172 75.3652 75.3938 75.8429 78.7480 78.9225 686.3244 688.3688 689.5200 692.4801 692.8911 695.2962 695.5500 695.9472 698.3530 1.0000000 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 27 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 H -0.914947 0.469178 0.453227 0.507562 0.475867 0.464979 -0.865076 0.475422 -0.911502 0.505923 0.475454 0.503514 -0.890968 0.481763 -0.903571 0.481269 -0.904193 0.466459 -0.903462 0.476339 0.476277 -0.898650 0.477340 0.474949 -0.902492 0.474242 0.480368 0.474730 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 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 H 8.9149 0.5308 0.5468 0.4924 0.5241 0.5350 8.8651 0.5246 8.9115 0.4941 0.5245 0.4965 8.8910 0.5182 8.9036 0.5187 8.9042 0.5335 8.9035 0.5237 0.5237 8.8986 0.5227 0.5251 8.9025 0.5258 0.5196 0.5253 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 1.0000 -0.9149 0.4692 0.4532 0.5076 0.4759 0.4650 -0.8651 0.4754 -0.9115 0.5059 0.4755 0.5035 -0.8910 0.4818 -0.9036 0.4813 -0.9042 0.4665 -0.9035 0.4763 0.4763 -0.8986 0.4773 0.4749 -0.9025 0.4742 0.4804 0.4747 1.6335 0.8025 0.7910 0.7685 0.7581 0.7686 1.6939 0.7582 1.6678 0.7711 0.7583 0.7740 1.7133 0.7906 1.6665 0.7916 1.6477 0.8037 1.6727 0.7584 0.7987 1.6977 0.7961 0.7601 1.6686 0.7599 0.7928 0.7598 1.6335 0.8025 0.7910 0.7685 0.7581 0.7686 1.6939 0.7582 1.6678 0.7711 0.7583 0.7740 1.7133 0.7906 1.6665 0.7916 1.6477 0.8037 1.6727 0.7584 0.7987 1.6977 0.7961 0.7601 1.6686 0.7599 0.7928 0.7598 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6666 0.7589 0.1734 0.1365 0.5311 0.2374 0.7564 0.7695 0.7595 0.7596 0.1619 0.5384 0.5374 0.2304 0.2351 0.6266 0.1526 0.6367 0.7595 0.6717 0.1763 0.1308 0.7570 0.6198 0.6192 0.7575 0.1502 0.7602 0.6400 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009959306 -686.975719356224 0.30422 0.60182 0.90604 -2.07976 0.30432 -1.77544 -0.81550 0.20536 -0.61014 2.08455 5.29852 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.76,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6142,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4408,1.5399,-2.0693;3.3422,.4571,.0254; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.5133993825 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 2.413e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.067 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.76,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6142,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4408,1.5399,-2.0693;3.3422,.4571,.0254; 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 2025 GEPOL Volume 1056.8725 GEPOL Surface-area 859.7261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04007911 596.51339938 -1283.55347849 -2122.01086185 838.45738337 -0.13952203 -1369.68134203 682.64126293 2.00644382 45.000026502149 45.000026502149 90.000053004299 -45.138855108763 -4.026100326956 -49.164955435719 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3719 -530.6742 -530.6173 -530.5866 -530.5772 -530.5675 -530.4935 -530.2917 -530.2148 -31.8712 -30.8639 -30.7246 -30.6123 -30.5515 -30.2633 -30.2203 -30.0321 -29.8556 -17.1717 -17.1079 -16.5451 -16.4084 -16.3384 -16.3144 -16.2425 -16.2302 -16.0110 -15.8852 -13.6843 -13.4504 -13.2337 -12.7692 -12.6189 -12.4287 -12.1891 -12.0518 -11.6685 -10.6929 -10.4978 -10.4719 -10.4540 -10.3683 -10.3091 -10.1882 -10.1120 2.7422 3.4502 4.2303 4.2944 4.7151 5.0181 5.2207 5.7559 6.1743 6.8718 7.6842 7.8347 8.3190 8.8819 9.0556 9.3777 9.8951 10.1803 10.4397 20.8985 21.4240 22.0519 22.4111 23.0477 23.2383 23.3433 23.3958 24.0671 24.0935 24.9006 24.9156 25.4507 25.8369 26.0885 26.2349 26.3021 26.7035 26.9575 27.2300 27.6238 27.9015 28.3615 28.5107 28.6932 29.1563 30.6303 30.8869 31.0699 31.3706 31.5203 31.7516 32.2009 32.3585 32.6324 32.9165 33.0948 33.4343 33.7236 34.2663 34.7833 35.4873 36.0707 37.4277 39.0951 39.6879 46.4636 46.7813 46.8183 47.2034 47.6832 47.8137 47.8703 47.8998 47.9586 48.0227 48.1293 48.1766 48.2489 48.2629 48.2980 48.3579 48.3982 48.4333 48.6014 48.6459 48.7821 48.9023 49.0918 49.3920 49.8598 50.0113 50.6794 51.5416 52.2601 52.6232 52.9948 53.3279 53.7660 53.8182 54.2727 64.9978 67.7841 68.1929 68.3713 68.5946 69.4165 69.5547 69.8854 72.3944 73.1114 73.5018 74.1802 74.5285 74.8362 75.3823 75.4392 75.8719 78.7703 78.9342 686.3380 688.3731 689.5395 692.4945 692.9094 695.3118 695.5809 695.9395 698.3612 1.0000000 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 27 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 H -0.914450 0.468962 0.453367 0.507704 0.475753 0.464866 -0.865063 0.475432 -0.911812 0.505918 0.475475 0.503441 -0.891090 0.481743 -0.904003 0.481408 -0.904521 0.466731 -0.903314 0.476364 0.476243 -0.898435 0.477544 0.475113 -0.902475 0.474145 0.480412 0.474544 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 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 H 8.9144 0.5310 0.5466 0.4923 0.5242 0.5351 8.8651 0.5246 8.9118 0.4941 0.5245 0.4966 8.8911 0.5183 8.9040 0.5186 8.9045 0.5333 8.9033 0.5236 0.5238 8.8984 0.5225 0.5249 8.9025 0.5259 0.5196 0.5255 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 1.0000 -0.9144 0.4690 0.4534 0.5077 0.4758 0.4649 -0.8651 0.4754 -0.9118 0.5059 0.4755 0.5034 -0.8911 0.4817 -0.9040 0.4814 -0.9045 0.4667 -0.9033 0.4764 0.4762 -0.8984 0.4775 0.4751 -0.9025 0.4741 0.4804 0.4745 1.6340 0.8027 0.7910 0.7683 0.7582 0.7687 1.6939 0.7582 1.6672 0.7711 0.7583 0.7741 1.7130 0.7906 1.6658 0.7915 1.6473 0.8034 1.6730 0.7584 0.7987 1.6983 0.7959 0.7600 1.6686 0.7600 0.7927 0.7599 1.6340 0.8027 0.7910 0.7683 0.7582 0.7687 1.6939 0.7582 1.6672 0.7711 0.7583 0.7741 1.7130 0.7906 1.6658 0.7915 1.6473 0.8034 1.6730 0.7584 0.7987 1.6983 0.7959 0.7600 1.6686 0.7600 0.7927 0.7599 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6680 0.7585 0.1731 0.1353 0.5307 0.2375 0.7565 0.7696 0.7595 0.7596 0.1619 0.5382 0.5374 0.2305 0.2352 0.6265 0.1536 0.6357 0.7597 0.6709 0.1767 0.1314 0.7569 0.6195 0.6193 0.7573 0.1503 0.7603 0.6398 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009966087 -686.975721619074 0.31518 0.59556 0.91074 -2.08065 0.29881 -1.78184 -0.79955 0.20389 -0.59566 2.08788 5.30696 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.76,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6142,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4408,1.5399,-2.0693;3.3422,.4571,.0254; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 596.5133993825 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 2.413e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.76,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6142,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4408,1.5399,-2.0693;3.3422,.4571,.0254; 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 2025 GEPOL Volume 1056.8725 GEPOL Surface-area 859.7261 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04004816 596.51339938 -1283.55344754 -2122.00912614 838.45567860 -0.13952270 -1369.67922882 682.63918066 2.00644684 45.000026502022 45.000026502022 90.000053004044 -45.138797923633 -4.026098590970 -49.164896514602 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -531.3715 -530.6717 -530.6158 -530.5863 -530.5758 -530.5661 -530.4923 -530.2920 -530.2067 -31.8706 -30.8628 -30.7240 -30.6119 -30.5503 -30.2617 -30.2195 -30.0315 -29.8539 -17.1714 -17.1072 -16.5448 -16.4076 -16.3379 -16.3134 -16.2420 -16.2295 -16.0103 -15.8836 -13.6836 -13.4493 -13.2330 -12.7685 -12.6178 -12.4282 -12.1885 -12.0510 -11.6675 -10.6923 -10.4969 -10.4713 -10.4530 -10.3678 -10.3084 -10.1880 -10.1095 2.7427 3.4507 4.2309 4.2947 4.7156 5.0186 5.2210 5.7567 6.1748 6.8722 7.6852 7.8349 8.3194 8.8828 9.0558 9.3781 9.8961 10.1808 10.4401 20.8991 21.4244 22.0522 22.4116 23.0481 23.2385 23.3439 23.3964 24.0675 24.0939 24.9010 24.9167 25.4512 25.8376 26.0887 26.2356 26.3027 26.7041 26.9584 27.2303 27.6244 27.9020 28.3622 28.5113 28.6936 29.1571 30.6307 30.8877 31.0707 31.3713 31.5210 31.7522 32.2015 32.3596 32.6332 32.9172 33.0955 33.4348 33.7239 34.2668 34.7841 35.4881 36.0713 37.4289 39.0956 39.6884 46.4647 46.7818 46.8188 47.2039 47.6841 47.8145 47.8710 47.9005 47.9589 48.0234 48.1302 48.1773 48.2501 48.2632 48.2987 48.3588 48.3988 48.4336 48.6024 48.6466 48.7831 48.9031 49.0923 49.3927 49.8606 50.0119 50.6800 51.5425 52.2607 52.6237 52.9952 53.3286 53.7667 53.8193 54.2730 64.9986 67.7854 68.1934 68.3726 68.5953 69.4169 69.5552 69.8857 72.3953 73.1119 73.5019 74.1810 74.5297 74.8372 75.3830 75.4399 75.8725 78.7711 78.9346 686.3403 688.3740 689.5408 692.4973 692.9117 695.3125 695.5818 695.9424 698.3619 1.0000000 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 27 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 H -0.914317 0.468924 0.453332 0.507685 0.475746 0.464868 -0.865038 0.475425 -0.911836 0.505925 0.475469 0.503452 -0.891085 0.481727 -0.904014 0.481410 -0.904537 0.466742 -0.903319 0.476362 0.476241 -0.898431 0.477533 0.475118 -0.902469 0.474139 0.480411 0.474537 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 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 H 8.9143 0.5311 0.5467 0.4923 0.5243 0.5351 8.8650 0.5246 8.9118 0.4941 0.5245 0.4965 8.8911 0.5183 8.9040 0.5186 8.9045 0.5333 8.9033 0.5236 0.5238 8.8984 0.5225 0.5249 8.9025 0.5259 0.5196 0.5255 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 1.0000 -0.9143 0.4689 0.4533 0.5077 0.4757 0.4649 -0.8650 0.4754 -0.9118 0.5059 0.4755 0.5035 -0.8911 0.4817 -0.9040 0.4814 -0.9045 0.4667 -0.9033 0.4764 0.4762 -0.8984 0.4775 0.4751 -0.9025 0.4741 0.4804 0.4745 1.6342 0.8028 0.7910 0.7684 0.7582 0.7687 1.6939 0.7582 1.6671 0.7710 0.7583 0.7741 1.7130 0.7906 1.6658 0.7915 1.6473 0.8034 1.6730 0.7584 0.7987 1.6983 0.7959 0.7600 1.6686 0.7600 0.7927 0.7599 1.6342 0.8028 0.7910 0.7684 0.7582 0.7687 1.6939 0.7582 1.6671 0.7710 0.7583 0.7741 1.7130 0.7906 1.6658 0.7915 1.6473 0.8034 1.6730 0.7584 0.7987 1.6983 0.7959 0.7600 1.6686 0.7600 0.7927 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6681 0.7585 0.1731 0.1353 0.5307 0.2376 0.7565 0.7696 0.7595 0.7596 0.1619 0.5382 0.5373 0.2305 0.2352 0.6265 0.1536 0.6356 0.7597 0.6708 0.1768 0.1314 0.7569 0.6195 0.6193 0.7573 0.1503 0.7603 0.6398 0 1 0 2 0 22 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009966087 -686.975690671008 0.31518 0.59542 0.91060 -2.08065 0.29858 -1.78207 -0.79955 0.20368 -0.59587 2.08807 5.30745