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:.3997,-2.5761,-.5402;.6809,-2.5278,.4104;.3163,-3.5121,-.7504;1.9097,.2084,-1.0709;1.676,-1.7306,-1.314;-1.8636,.0132,.7702;-1.7246,-.9082,-.808;-2.4817,-1.3605,-1.193;1.5398,1.0828,-.6647;1.321,.8912,.3101;-1.0096,-1.5795,-.7365;.6218,1.2744,-1.1379;2.3524,-1.0983,-1.6562;3.1752,-1.3534,-1.224;1.2164,-2.2289,1.9714;.5347,-2.5422,2.5742;-1.7668,.622,1.5284;-1.9233,1.4998,1.1407;.8564,.5047,1.7444;1.1661,1.1142,2.424;-.1407,.581,1.7276;-2.0363,3.0601,.0356;-2.9115,3.3429,-.2496;-1.5856,3.8678,.3039;-.6791,1.445,-1.7538;-1.113,.5872,-1.5481;-1.1562,2.0941,-1.195;1.1396,-1.2539,1.9966; 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 629.4134678320 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 2.438e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.036 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:.3997,-2.5761,-.5402;.6809,-2.5278,.4104;.3163,-3.5121,-.7504;1.9097,.2084,-1.0709;1.676,-1.7306,-1.314;-1.8636,.0132,.7702;-1.7246,-.9082,-.808;-2.4817,-1.3605,-1.193;1.5398,1.0828,-.6647;1.321,.8912,.3101;-1.0096,-1.5795,-.7365;.6218,1.2744,-1.1379;2.3524,-1.0983,-1.6562;3.1752,-1.3534,-1.224;1.2164,-2.2289,1.9714;.5347,-2.5422,2.5742;-1.7668,.622,1.5284;-1.9233,1.4998,1.1407;.8564,.5047,1.7444;1.1661,1.1142,2.424;-.1407,.581,1.7276;-2.0363,3.0601,.0356;-2.9115,3.3429,-.2496;-1.5856,3.8678,.3039;-.6791,1.445,-1.7538;-1.113,.5872,-1.5481;-1.1562,2.0941,-1.195;1.1396,-1.2539,1.9966; 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 1996 GEPOL Volume 1041.5804 GEPOL Surface-area 824.8526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.05201031 629.41346783 -1316.46547814 -2186.77903475 870.31355661 -0.13953175 -1369.65961550 682.60760519 2.00651092 44.999910707402 44.999910707402 89.999821414803 -45.133949447629 -4.030547181364 -49.164496628993 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 -531.4238 -530.8739 -530.7494 -530.5983 -530.5748 -530.4651 -530.4311 -530.3051 -530.1578 -31.9211 -30.8633 -30.7834 -30.7156 -30.5231 -30.3232 -30.1149 -29.9573 -29.8854 -17.1566 -17.0119 -16.6015 -16.4611 -16.4401 -16.3312 -16.2500 -16.1787 -16.0216 -15.9008 -13.8899 -13.6593 -13.2547 -12.7008 -12.6183 -12.4437 -12.2296 -12.0726 -11.5878 -10.6863 -10.6350 -10.4989 -10.4289 -10.3499 -10.3241 -10.1872 -10.0916 2.6647 3.5255 4.2207 4.4197 4.7075 5.2750 6.0644 6.1219 6.3627 7.3655 7.6959 8.1600 8.5692 9.0413 9.1764 9.4127 9.6845 10.0061 10.2881 20.8484 21.1175 21.6380 22.3765 22.8129 23.2145 23.5906 23.7838 24.2722 24.4528 24.7059 24.8940 25.1176 25.5888 26.1948 26.4964 26.7132 26.9660 27.2054 27.5617 28.1104 28.2006 28.7667 29.1927 29.4770 29.8344 30.6945 31.1931 31.3919 31.5328 31.6370 31.7754 32.0903 32.6544 32.7072 33.1441 33.2801 34.0691 34.5438 34.9695 35.8091 36.6676 37.2568 37.4386 38.8956 40.2206 46.6572 46.7209 47.1237 47.4094 47.5501 47.8086 47.9472 47.9779 47.9950 48.0117 48.0680 48.1057 48.1657 48.2806 48.3246 48.3939 48.5038 48.5256 48.5653 48.6825 48.7325 48.9490 49.3403 49.6000 50.1783 50.4906 51.9370 52.4777 52.7153 53.0691 53.4342 53.5946 54.1337 54.3446 54.6151 65.0683 67.8087 68.3770 68.6814 69.2158 69.7260 69.7573 70.4446 72.2514 72.8904 73.2701 73.8355 73.9742 74.4344 75.2494 75.5947 75.7327 78.0996 79.1416 687.2849 688.3490 689.4161 691.8698 694.1248 695.7156 695.8549 695.9721 698.3469 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 -0.894715 0.477798 0.476803 0.503172 0.478903 0.461688 -0.894601 0.473299 -0.906756 0.505452 0.478726 0.503390 -0.900016 0.474749 -0.904171 0.464944 -0.927999 0.459632 -0.895810 0.482076 0.482306 -0.850405 0.483138 0.483197 -0.929489 0.471300 0.472576 0.470814 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 8.8947 0.5222 0.5232 0.4968 0.5211 0.5383 8.8946 0.5267 8.9068 0.4945 0.5213 0.4966 8.9000 0.5253 8.9042 0.5351 8.9280 0.5404 8.8958 0.5179 0.5177 8.8504 0.5169 0.5168 8.9295 0.5287 0.5274 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4789 0.4617 -0.8946 0.4733 -0.9068 0.5055 0.4787 0.5034 -0.9000 0.4747 -0.9042 0.4649 -0.9280 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4831 0.4832 -0.9295 0.4713 0.4726 0.4708 1.7058 0.7958 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6718 0.7599 1.6490 0.7686 1.6287 0.8060 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6448 0.8012 0.7986 0.7973 1.7058 0.7958 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6718 0.7599 1.6490 0.7686 1.6287 0.8060 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6448 0.8012 0.7986 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6156 0.7561 0.1510 0.1431 0.1769 0.5372 0.2373 0.6409 0.1217 0.6855 0.7593 0.6452 0.1357 0.5658 0.5102 0.2024 0.2619 0.7596 0.7695 0.6741 0.7046 0.1952 0.7507 0.5934 0.1230 0.7504 0.7503 0.1273 0.6627 0.6689 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011204437 -686.980208565349 -1.63559 0.38006 -1.25553 -0.15047 0.49167 0.34120 1.27415 -0.23787 1.03629 1.66333 4.22784 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:.4008,-2.5761,-.5392;.6813,-2.5286,.4117;.3175,-3.512,-.7503;1.91,.2081,-1.0697;1.6772,-1.7306,-1.3121;-1.8641,.013,.7706;-1.7245,-.9091,-.807;-2.4813,-1.3617,-1.1921;1.5394,1.083,-.6651;1.3199,.8926,.3097;-1.008,-1.5792,-.7388;.6217,1.2735,-1.1395;2.3522,-1.098,-1.6565;3.1764,-1.3523,-1.2266;1.2152,-2.2303,1.9742;.5238,-2.5364,2.5698;-1.7665,.622,1.5285;-1.9212,1.4999,1.1403;.857,.5043,1.7442;1.1663,1.1144,2.4232;-.1403,.5792,1.7281;-2.0366,3.0601,.0352;-2.9122,3.3446,-.2472;-1.5846,3.8666,.3052;-.6801,1.4445,-1.7539;-1.1139,.5867,-1.5476;-1.157,2.0939,-1.1953;1.1457,-1.2546,1.9956; 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 629.3877890691 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 2.439e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.033 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:.4008,-2.5761,-.5392;.6813,-2.5286,.4117;.3175,-3.512,-.7503;1.91,.2081,-1.0697;1.6772,-1.7306,-1.3121;-1.8641,.013,.7706;-1.7245,-.9091,-.807;-2.4813,-1.3617,-1.1921;1.5394,1.083,-.6651;1.3199,.8926,.3097;-1.008,-1.5792,-.7388;.6217,1.2735,-1.1395;2.3522,-1.098,-1.6565;3.1764,-1.3523,-1.2266;1.2152,-2.2303,1.9742;.5238,-2.5364,2.5698;-1.7665,.622,1.5285;-1.9212,1.4999,1.1403;.857,.5043,1.7442;1.1663,1.1144,2.4232;-.1403,.5792,1.7281;-2.0366,3.0601,.0352;-2.9122,3.3446,-.2472;-1.5846,3.8666,.3052;-.6801,1.4445,-1.7539;-1.1139,.5867,-1.5476;-1.157,2.0939,-1.1953;1.1457,-1.2546,1.9956; 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 1998 GEPOL Volume 1041.6949 GEPOL Surface-area 824.9542 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05197928 629.38778907 -1316.43976835 -2186.72040045 870.28063210 -0.13964803 -1369.65789227 682.60591299 2.00651337 44.999911447394 44.999911447394 89.999822894788 -45.133760881384 -4.030518356791 -49.164279238174 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 -531.4220 -530.8727 -530.7488 -530.5979 -530.5753 -530.4640 -530.4331 -530.3074 -530.1592 -31.9206 -30.8624 -30.7832 -30.7149 -30.5227 -30.3230 -30.1149 -29.9571 -29.8853 -17.1555 -17.0116 -16.5995 -16.4600 -16.4395 -16.3308 -16.2488 -16.1774 -16.0227 -15.9014 -13.8903 -13.6594 -13.2538 -12.7011 -12.6199 -12.4417 -12.2303 -12.0739 -11.5877 -10.6858 -10.6348 -10.4986 -10.4311 -10.3501 -10.3217 -10.1880 -10.0914 2.6636 3.5251 4.2203 4.4198 4.7065 5.2749 6.0638 6.1215 6.3640 7.3641 7.6956 8.1570 8.5685 9.0405 9.1756 9.4085 9.6804 10.0055 10.2868 20.8493 21.1208 21.6385 22.3775 22.8065 23.2104 23.5921 23.7850 24.2722 24.4538 24.7066 24.8909 25.1070 25.5896 26.1934 26.4931 26.7075 26.9675 27.2065 27.5648 28.1215 28.2030 28.7642 29.1922 29.4752 29.8335 30.6958 31.1931 31.3949 31.5298 31.6367 31.7739 32.0851 32.6520 32.7066 33.1388 33.2789 34.0723 34.5413 34.9703 35.8103 36.6726 37.2662 37.4362 38.8956 40.2240 46.6568 46.7220 47.1270 47.4012 47.5494 47.8070 47.9470 47.9782 47.9961 48.0123 48.0684 48.1056 48.1654 48.2805 48.3224 48.3959 48.5038 48.5255 48.5653 48.6828 48.7327 48.9518 49.3403 49.5998 50.1698 50.4872 51.9361 52.4720 52.7164 53.0705 53.4403 53.5973 54.1325 54.3473 54.6131 65.0672 67.7937 68.3646 68.6705 69.2162 69.7206 69.7509 70.4422 72.2496 72.8880 73.2627 73.8380 73.9759 74.4382 75.2341 75.5938 75.7335 78.0953 79.1384 687.2826 688.3443 689.4177 691.8701 694.1198 695.7133 695.8484 695.9735 698.3480 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 -0.894657 0.477747 0.476823 0.503163 0.478941 0.461690 -0.894578 0.473297 -0.906735 0.505434 0.478720 0.503397 -0.900047 0.474740 -0.904077 0.465016 -0.928016 0.459614 -0.895814 0.482058 0.482258 -0.850396 0.483162 0.483181 -0.929515 0.471304 0.472584 0.470706 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 8.8947 0.5223 0.5232 0.4968 0.5211 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9000 0.5253 8.9041 0.5350 8.9280 0.5404 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9295 0.5287 0.5274 0.5293 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 -0.8947 0.4777 0.4768 0.5032 0.4789 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9000 0.4747 -0.9041 0.4650 -0.9280 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9295 0.4713 0.4726 0.4707 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6447 0.8011 0.7985 0.7974 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6447 0.8011 0.7985 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6157 0.7561 0.1510 0.1431 0.1769 0.5372 0.2373 0.6409 0.1217 0.6855 0.7593 0.6452 0.1357 0.5658 0.5103 0.2024 0.2619 0.7596 0.7694 0.6743 0.7045 0.1952 0.1000 0.7507 0.5935 0.1228 0.7503 0.7503 0.1273 0.6627 0.6689 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011204939 -686.980178811181 -1.63297 0.37993 -1.25304 -0.14301 0.49168 0.34867 1.26572 -0.23881 1.02691 1.65717 4.21219 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:.4009,-2.5762,-.5398;.6812,-2.5281,.4111;.3178,-3.5122,-.7503;1.9098,.2088,-1.0717;1.6768,-1.7304,-1.3133;-1.8633,.0129,.7702;-1.7242,-.909,-.8079;-2.4812,-1.3618,-1.1925;1.5396,1.083,-.6653;1.3213,.891,.3095;-1.0089,-1.5799,-.7362;.6213,1.2742,-1.1382;2.3528,-1.0981,-1.6564;3.176,-1.3527,-1.2248;1.2148,-2.2288,1.9731;.5278,-2.5403,2.5708;-1.7663,.6218,1.5284;-1.9224,1.4996,1.1405;.8571,.5049,1.744;1.1671,1.1147,2.423;-.14,.5816,1.7271;-2.0364,3.0602,.0361;-2.9117,3.3444,-.2475;-1.5844,3.8669,.3052;-.6799,1.4447,-1.7538;-1.1135,.5866,-1.5482;-1.1575,2.0936,-1.1952;1.1395,-1.2538,1.9972; 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 629.4074971244 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 2.438e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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:.4009,-2.5762,-.5398;.6812,-2.5281,.4111;.3178,-3.5122,-.7503;1.9098,.2088,-1.0717;1.6768,-1.7304,-1.3133;-1.8633,.0129,.7702;-1.7242,-.909,-.8079;-2.4812,-1.3618,-1.1925;1.5396,1.083,-.6653;1.3213,.891,.3095;-1.0089,-1.5799,-.7362;.6213,1.2742,-1.1382;2.3528,-1.0981,-1.6564;3.176,-1.3527,-1.2248;1.2148,-2.2288,1.9731;.5278,-2.5403,2.5708;-1.7663,.6218,1.5284;-1.9224,1.4996,1.1405;.8571,.5049,1.744;1.1671,1.1147,2.423;-.14,.5816,1.7271;-2.0364,3.0602,.0361;-2.9117,3.3444,-.2475;-1.5844,3.8669,.3052;-.6799,1.4447,-1.7538;-1.1135,.5866,-1.5482;-1.1575,2.0936,-1.1952;1.1395,-1.2538,1.9972; 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 1996 GEPOL Volume 1041.6164 GEPOL Surface-area 824.8837 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05203535 629.40749712 -1316.45953247 -2186.76340391 870.30387144 -0.13959780 -1369.65949853 682.60746318 2.00651117 44.999911084781 44.999911084781 89.999822169562 -45.133831509936 -4.030535052107 -49.164366562043 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 -531.4236 -530.8747 -530.7505 -530.6007 -530.5746 -530.4662 -530.4308 -530.3079 -530.1584 -31.9211 -30.8631 -30.7837 -30.7159 -30.5233 -30.3241 -30.1150 -29.9582 -29.8856 -17.1562 -17.0121 -16.6007 -16.4609 -16.4402 -16.3309 -16.2499 -16.1780 -16.0235 -15.9008 -13.8901 -13.6594 -13.2541 -12.7007 -12.6199 -12.4433 -12.2299 -12.0743 -11.5885 -10.6867 -10.6351 -10.4991 -10.4290 -10.3500 -10.3244 -10.1884 -10.0921 2.6641 3.5252 4.2208 4.4196 4.7063 5.2748 6.0639 6.1215 6.3631 7.3650 7.6957 8.1600 8.5687 9.0410 9.1762 9.4116 9.6824 10.0055 10.2874 20.8488 21.1188 21.6377 22.3772 22.8115 23.2130 23.5913 23.7845 24.2729 24.4528 24.7060 24.8935 25.1145 25.5878 26.1941 26.4952 26.7126 26.9678 27.2054 27.5618 28.1128 28.1991 28.7674 29.1909 29.4777 29.8342 30.6948 31.1920 31.3920 31.5305 31.6382 31.7747 32.0924 32.6550 32.7061 33.1409 33.2793 34.0690 34.5428 34.9691 35.8121 36.6701 37.2593 37.4369 38.8950 40.2219 46.6572 46.7209 47.1241 47.4093 47.5500 47.8087 47.9468 47.9768 47.9949 48.0119 48.0682 48.1056 48.1655 48.2805 48.3228 48.3946 48.5030 48.5252 48.5655 48.6815 48.7321 48.9508 49.3400 49.6000 50.1740 50.4884 51.9374 52.4748 52.7155 53.0680 53.4357 53.5936 54.1339 54.3463 54.6147 65.0671 67.8060 68.3746 68.6785 69.2152 69.7250 69.7565 70.4440 72.2492 72.8898 73.2667 73.8359 73.9705 74.4361 75.2475 75.5921 75.7308 78.1005 79.1379 687.2836 688.3475 689.4162 691.8682 694.1245 695.7149 695.8534 695.9711 698.3465 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 -0.894675 0.477739 0.476821 0.503164 0.478923 0.461686 -0.894593 0.473305 -0.906745 0.505435 0.478719 0.503392 -0.900059 0.474769 -0.904107 0.464916 -0.928000 0.459617 -0.895804 0.482064 0.482287 -0.850420 0.483158 0.483191 -0.929487 0.471295 0.472578 0.470833 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 8.8947 0.5223 0.5232 0.4968 0.5211 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9001 0.5252 8.9041 0.5351 8.9280 0.5404 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9295 0.5287 0.5274 0.5292 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 -0.8947 0.4777 0.4768 0.5032 0.4789 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9001 0.4748 -0.9041 0.4649 -0.9280 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9295 0.4713 0.4726 0.4708 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6491 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8012 0.7985 0.7973 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6491 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8012 0.7985 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6156 0.7561 0.1510 0.1431 0.1769 0.5372 0.2373 0.6409 0.1216 0.6855 0.7593 0.6452 0.1357 0.5658 0.5103 0.2024 0.2619 0.7596 0.7695 0.6742 0.7045 0.1952 0.1000 0.7507 0.5934 0.1229 0.7503 0.7503 0.1273 0.6627 0.6690 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011204934 -686.980233994244 -1.63673 0.38005 -1.25668 -0.14802 0.49153 0.34351 1.27054 -0.23830 1.03224 1.66216 4.22486 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:.4015,-2.5764,-.54;.6815,-2.5283,.411;.3184,-3.5124,-.7505;1.9098,.2087,-1.0713;1.6774,-1.7306,-1.3131;-1.8629,.0125,.7706;-1.724,-.9096,-.8074;-2.4809,-1.3623,-1.1922;1.5393,1.0832,-.6658;1.3208,.8921,.3091;-1.0083,-1.5802,-.7369;.6212,1.274,-1.1391;2.3528,-1.0978,-1.6565;3.1767,-1.3523,-1.226;1.2125,-2.2292,1.9738;.5237,-2.5375,2.5711;-1.7657,.6218,1.5284;-1.922,1.4994,1.1402;.8577,.5051,1.7437;1.1672,1.115,2.4228;-.1395,.5804,1.7275;-2.036,3.0602,.0364;-2.9115,3.3443,-.2465;-1.5843,3.8669,.306;-.6805,1.4443,-1.754;-1.1142,.5865,-1.5476;-1.1571,2.0936,-1.1951;1.1403,-1.2539,1.9967; 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 629.4129769806 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 2.438e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 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:.4015,-2.5764,-.54;.6815,-2.5283,.411;.3184,-3.5124,-.7505;1.9098,.2087,-1.0713;1.6774,-1.7306,-1.3131;-1.8629,.0125,.7706;-1.724,-.9096,-.8074;-2.4809,-1.3623,-1.1922;1.5393,1.0832,-.6658;1.3208,.8921,.3091;-1.0083,-1.5802,-.7369;.6212,1.274,-1.1391;2.3528,-1.0978,-1.6565;3.1767,-1.3523,-1.226;1.2125,-2.2292,1.9738;.5237,-2.5375,2.5711;-1.7657,.6218,1.5284;-1.922,1.4994,1.1402;.8577,.5051,1.7437;1.1672,1.115,2.4228;-.1395,.5804,1.7275;-2.036,3.0602,.0364;-2.9115,3.3443,-.2465;-1.5843,3.8669,.306;-.6805,1.4443,-1.754;-1.1142,.5865,-1.5476;-1.1571,2.0936,-1.1951;1.1403,-1.2539,1.9967; 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 1998 GEPOL Volume 1041.6307 GEPOL Surface-area 824.8835 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05201758 629.41297698 -1316.46499456 -2186.77317846 870.30818390 -0.13958979 -1369.65943385 682.60741627 2.00651121 44.999912121753 44.999912121753 89.999824243505 -45.133903227408 -4.030538304248 -49.164441531657 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 -531.4223 -530.8731 -530.7489 -530.5965 -530.5749 -530.4642 -530.4334 -530.3082 -530.1594 -31.9208 -30.8627 -30.7838 -30.7153 -30.5229 -30.3238 -30.1152 -29.9582 -29.8856 -17.1559 -17.0122 -16.6009 -16.4606 -16.4401 -16.3310 -16.2498 -16.1782 -16.0221 -15.9011 -13.8900 -13.6595 -13.2548 -12.7005 -12.6191 -12.4427 -12.2299 -12.0742 -11.5884 -10.6861 -10.6349 -10.4987 -10.4294 -10.3502 -10.3239 -10.1882 -10.0918 2.6641 3.5256 4.2207 4.4199 4.7068 5.2751 6.0637 6.1218 6.3641 7.3649 7.6963 8.1590 8.5689 9.0409 9.1774 9.4107 9.6826 10.0063 10.2879 20.8481 21.1201 21.6395 22.3773 22.8100 23.2117 23.5912 23.7838 24.2721 24.4533 24.7054 24.8926 25.1115 25.5890 26.1937 26.4940 26.7130 26.9682 27.2058 27.5631 28.1186 28.1998 28.7659 29.1917 29.4770 29.8340 30.6940 31.1931 31.3946 31.5294 31.6371 31.7748 32.0903 32.6540 32.7069 33.1419 33.2808 34.0708 34.5422 34.9698 35.8115 36.6717 37.2629 37.4359 38.8952 40.2224 46.6567 46.7216 47.1251 47.4067 47.5506 47.8083 47.9468 47.9768 47.9952 48.0124 48.0684 48.1059 48.1653 48.2802 48.3228 48.3944 48.5036 48.5255 48.5648 48.6819 48.7325 48.9491 49.3407 49.6003 50.1748 50.4896 51.9382 52.4749 52.7160 53.0690 53.4355 53.5954 54.1343 54.3479 54.6153 65.0679 67.8031 68.3739 68.6765 69.2159 69.7247 69.7542 70.4449 72.2502 72.8910 73.2699 73.8359 73.9744 74.4362 75.2477 75.5926 75.7327 78.1026 79.1389 687.2839 688.3474 689.4183 691.8696 694.1242 695.7153 695.8510 695.9721 698.3478 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 -0.894681 0.477758 0.476818 0.503177 0.478939 0.461686 -0.894582 0.473302 -0.906744 0.505439 0.478704 0.503379 -0.900062 0.474750 -0.904066 0.464943 -0.928023 0.459623 -0.895806 0.482068 0.482275 -0.850410 0.483150 0.483186 -0.929487 0.471310 0.472574 0.470780 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 8.8947 0.5222 0.5232 0.4968 0.5211 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9001 0.5252 8.9041 0.5351 8.9280 0.5404 8.8958 0.5179 0.5177 8.8504 0.5169 0.5168 8.9295 0.5287 0.5274 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4789 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9001 0.4748 -0.9041 0.4649 -0.9280 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4831 0.4832 -0.9295 0.4713 0.4726 0.4708 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7985 0.7973 1.7058 0.7959 0.7581 0.7736 0.7940 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7985 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6156 0.7561 0.1510 0.1431 0.1769 0.5372 0.2373 0.6408 0.1216 0.6855 0.7593 0.6453 0.1357 0.5658 0.5103 0.2024 0.2619 0.7596 0.7695 0.6742 0.7045 0.1952 0.1001 0.7507 0.5934 0.1229 0.7504 0.7503 0.1272 0.6627 0.6690 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011205169 -686.980216876331 -1.63485 0.38047 -1.25437 -0.14604 0.49156 0.34552 1.27002 -0.23844 1.03158 1.66042 4.22045 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:.4032,-2.5764,-.5397;.6822,-2.5283,.4116;.3204,-3.5124,-.7504;1.9098,.2094,-1.0732;1.6784,-1.7301,-1.3126;-1.8622,.0122,.7705;-1.7234,-.9106,-.8072;-2.4804,-1.364,-1.1909;1.5392,1.0834,-.6666;1.3216,.8912,.3083;-1.0072,-1.5808,-.7368;.6206,1.2742,-1.1389;2.3533,-1.0974,-1.6572;3.1777,-1.3511,-1.227;1.2095,-2.2291,1.9762;.5148,-2.5357,2.5677;-1.765,.6212,1.5286;-1.921,1.499,1.1407;.8585,.5054,1.7431;1.1689,1.1156,2.4217;-.1386,.5828,1.7262;-2.0361,3.0598,.0374;-2.9115,3.3459,-.2438;-1.5825,3.8653,.3075;-.6813,1.4438,-1.754;-1.1142,.5854,-1.5482;-1.1591,2.0924,-1.1953;1.1385,-1.2537,1.9977; 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 629.4115273652 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 2.439e-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 0.015 sec Total time needed 0.022 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:.4032,-2.5764,-.5397;.6822,-2.5283,.4116;.3204,-3.5124,-.7504;1.9098,.2094,-1.0732;1.6784,-1.7301,-1.3126;-1.8622,.0122,.7705;-1.7234,-.9106,-.8072;-2.4804,-1.364,-1.1909;1.5392,1.0834,-.6666;1.3216,.8912,.3083;-1.0072,-1.5808,-.7368;.6206,1.2742,-1.1389;2.3533,-1.0974,-1.6572;3.1777,-1.3511,-1.227;1.2095,-2.2291,1.9762;.5148,-2.5357,2.5677;-1.765,.6212,1.5286;-1.921,1.499,1.1407;.8585,.5054,1.7431;1.1689,1.1156,2.4217;-.1386,.5828,1.7262;-2.0361,3.0598,.0374;-2.9115,3.3459,-.2438;-1.5825,3.8653,.3075;-.6813,1.4438,-1.754;-1.1142,.5854,-1.5482;-1.1591,2.0924,-1.1953;1.1385,-1.2537,1.9977; 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 1995 GEPOL Volume 1041.6630 GEPOL Surface-area 824.9167 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05201233 629.41152737 -1316.46353970 -2186.76524914 870.30170944 -0.13968902 -1369.65870470 682.60669237 2.00651227 44.999912601927 44.999912601927 89.999825203854 -45.133822202043 -4.030526757636 -49.164348959679 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 -531.4234 -530.8736 -530.7508 -530.5994 -530.5757 -530.4656 -530.4313 -530.3054 -530.1575 -31.9211 -30.8625 -30.7839 -30.7161 -30.5230 -30.3233 -30.1149 -29.9578 -29.8854 -17.1559 -17.0127 -16.6001 -16.4607 -16.4404 -16.3308 -16.2499 -16.1771 -16.0219 -15.9010 -13.8897 -13.6593 -13.2540 -12.7000 -12.6204 -12.4425 -12.2302 -12.0751 -11.5887 -10.6865 -10.6348 -10.4987 -10.4300 -10.3500 -10.3239 -10.1873 -10.0921 2.6634 3.5255 4.2209 4.4200 4.7051 5.2750 6.0633 6.1217 6.3650 7.3640 7.6960 8.1594 8.5691 9.0403 9.1775 9.4107 9.6800 10.0051 10.2875 20.8492 21.1207 21.6384 22.3785 22.8089 23.2109 23.5927 23.7852 24.2739 24.4525 24.7057 24.8935 25.1100 25.5873 26.1927 26.4929 26.7125 26.9714 27.2060 27.5625 28.1201 28.1969 28.7676 29.1898 29.4785 29.8336 30.6936 31.1932 31.3962 31.5260 31.6402 31.7744 32.0953 32.6568 32.7054 33.1378 33.2781 34.0705 34.5409 34.9704 35.8146 36.6747 37.2638 37.4345 38.8944 40.2236 46.6566 46.7210 47.1254 47.4086 47.5509 47.8088 47.9465 47.9758 47.9951 48.0127 48.0689 48.1059 48.1662 48.2801 48.3215 48.3950 48.5032 48.5252 48.5660 48.6821 48.7316 48.9524 49.3405 49.6001 50.1718 50.4867 51.9386 52.4730 52.7160 53.0665 53.4375 53.5936 54.1344 54.3490 54.6160 65.0675 67.8007 68.3726 68.6761 69.2165 69.7233 69.7546 70.4442 72.2489 72.8896 73.2676 73.8363 73.9676 74.4391 75.2421 75.5920 75.7329 78.1018 79.1356 687.2836 688.3472 689.4191 691.8680 694.1274 695.7145 695.8524 695.9727 698.3462 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 -0.894648 0.477726 0.476833 0.503185 0.478976 0.461666 -0.894579 0.473308 -0.906738 0.505446 0.478690 0.503372 -0.900115 0.474757 -0.904034 0.464935 -0.928022 0.459624 -0.895814 0.482074 0.482286 -0.850421 0.483169 0.483167 -0.929462 0.471305 0.472564 0.470750 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 8.8946 0.5223 0.5232 0.4968 0.5210 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9001 0.5252 8.9040 0.5351 8.9280 0.5404 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9295 0.5287 0.5274 0.5292 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 -0.8946 0.4777 0.4768 0.5032 0.4790 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9001 0.4748 -0.9040 0.4649 -0.9280 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9295 0.4713 0.4726 0.4708 1.7059 0.7959 0.7581 0.7736 0.7939 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6716 0.7599 1.6493 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7985 0.7974 1.7059 0.7959 0.7581 0.7736 0.7939 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6716 0.7599 1.6493 0.7686 1.6287 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7985 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6156 0.7561 0.1510 0.1430 0.1769 0.5371 0.2373 0.6408 0.1216 0.6855 0.7593 0.6453 0.1357 0.5658 0.5104 0.2025 0.2618 0.7596 0.7695 0.6743 0.7044 0.1952 0.1001 0.7507 0.5934 0.1229 0.7503 0.7503 0.1272 0.6627 0.6691 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011205927 -686.980210976765 -1.63551 0.38053 -1.25498 -0.14217 0.49165 0.34948 1.26498 -0.23914 1.02584 1.65814 4.21466 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:.4034,-2.5765,-.54;.6815,-2.5282,.4115;.3207,-3.5125,-.7506;1.9103,.2088,-1.0719;1.6784,-1.7299,-1.3133;-1.8621,.0122,.7707;-1.7233,-.9108,-.8069;-2.4802,-1.364,-1.1912;1.5392,1.0835,-.6671;1.3207,.8929,.308;-1.0072,-1.581,-.7368;.6211,1.2734,-1.1405;2.3536,-1.0972,-1.6574;3.1777,-1.3513,-1.2271;1.2086,-2.2286,1.9756;.516,-2.5364,2.5689;-1.7648,.6214,1.5286;-1.9206,1.4991,1.1405;.8587,.5059,1.7428;1.1686,1.1161,2.4216;-.1385,.5812,1.727;-2.0358,3.0598,.0377;-2.9112,3.3454,-.2439;-1.5827,3.8657,.3079;-.6816,1.4437,-1.7541;-1.1148,.5856,-1.5477;-1.1583,2.0927,-1.195;1.1368,-1.2533,1.9982; 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 629.4203644876 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 2.439e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 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:.4034,-2.5765,-.54;.6815,-2.5282,.4115;.3207,-3.5125,-.7506;1.9103,.2088,-1.0719;1.6784,-1.7299,-1.3133;-1.8621,.0122,.7707;-1.7233,-.9108,-.8069;-2.4802,-1.364,-1.1912;1.5392,1.0835,-.6671;1.3207,.8929,.308;-1.0072,-1.581,-.7368;.6211,1.2734,-1.1405;2.3536,-1.0972,-1.6574;3.1777,-1.3513,-1.2271;1.2086,-2.2286,1.9756;.516,-2.5364,2.5689;-1.7648,.6214,1.5286;-1.9206,1.4991,1.1405;.8587,.5059,1.7428;1.1686,1.1161,2.4216;-.1385,.5812,1.727;-2.0358,3.0598,.0377;-2.9112,3.3454,-.2439;-1.5827,3.8657,.3079;-.6816,1.4437,-1.7541;-1.1148,.5856,-1.5477;-1.1583,2.0927,-1.195;1.1368,-1.2533,1.9982; 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 1998 GEPOL Volume 1041.6477 GEPOL Surface-area 824.8973 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05203698 629.42036449 -1316.47240146 -2186.78532387 870.31292240 -0.13963977 -1369.65934319 682.60730622 2.00651140 44.999912919717 44.999912919717 89.999825839433 -45.133840950995 -4.030534683517 -49.164375634512 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 -531.4228 -530.8737 -530.7492 -530.5971 -530.5744 -530.4646 -530.4332 -530.3107 -530.1599 -31.9209 -30.8628 -30.7838 -30.7156 -30.5230 -30.3240 -30.1151 -29.9584 -29.8857 -17.1556 -17.0127 -16.6006 -16.4608 -16.4404 -16.3307 -16.2503 -16.1775 -16.0227 -15.9016 -13.8899 -13.6592 -13.2543 -12.6996 -12.6197 -12.4428 -12.2301 -12.0750 -11.5890 -10.6867 -10.6351 -10.4990 -10.4292 -10.3501 -10.3239 -10.1889 -10.0920 2.6637 3.5258 4.2208 4.4200 4.7054 5.2749 6.0631 6.1217 6.3653 7.3645 7.6963 8.1595 8.5697 9.0407 9.1783 9.4108 9.6813 10.0058 10.2872 20.8478 21.1219 21.6407 22.3775 22.8105 23.2103 23.5919 23.7842 24.2730 24.4536 24.7043 24.8928 25.1110 25.5887 26.1934 26.4924 26.7135 26.9700 27.2055 27.5636 28.1182 28.1998 28.7640 29.1926 29.4769 29.8334 30.6953 31.1912 31.3943 31.5272 31.6396 31.7743 32.0935 32.6547 32.7044 33.1406 33.2826 34.0716 34.5395 34.9689 35.8138 36.6739 37.2670 37.4358 38.8955 40.2212 46.6559 46.7217 47.1254 47.4082 47.5493 47.8091 47.9468 47.9755 47.9952 48.0130 48.0687 48.1058 48.1653 48.2799 48.3226 48.3953 48.5031 48.5253 48.5652 48.6815 48.7320 48.9498 49.3407 49.6002 50.1730 50.4901 51.9383 52.4714 52.7159 53.0685 53.4334 53.5942 54.1354 54.3504 54.6160 65.0675 67.8041 68.3769 68.6775 69.2164 69.7239 69.7541 70.4451 72.2493 72.8903 73.2686 73.8370 73.9696 74.4385 75.2503 75.5863 75.7332 78.1033 79.1355 687.2832 688.3471 689.4194 691.8694 694.1280 695.7155 695.8490 695.9721 698.3471 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 -0.894670 0.477744 0.476827 0.503190 0.478970 0.461668 -0.894576 0.473303 -0.906740 0.505441 0.478676 0.503372 -0.900102 0.474760 -0.904043 0.464912 -0.928052 0.459640 -0.895798 0.482077 0.482276 -0.850413 0.483158 0.483182 -0.929465 0.471319 0.472551 0.470794 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 8.8947 0.5223 0.5232 0.4968 0.5210 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9001 0.5252 8.9040 0.5351 8.9281 0.5404 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9295 0.5287 0.5274 0.5292 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 -0.8947 0.4777 0.4768 0.5032 0.4790 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9001 0.4748 -0.9040 0.4649 -0.9281 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9295 0.4713 0.4726 0.4708 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6286 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7986 0.7973 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6976 0.7615 1.6766 0.7724 0.7918 0.7710 1.6717 0.7599 1.6492 0.7686 1.6286 0.8060 1.7135 0.7533 0.7931 1.7468 0.7509 0.7510 1.6448 0.8011 0.7986 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6156 0.7561 0.1510 0.1431 0.1769 0.5371 0.2374 0.6408 0.1216 0.6856 0.7593 0.6453 0.1357 0.5658 0.5104 0.2025 0.2618 0.7596 0.7695 0.6742 0.7044 0.1952 0.1002 0.7507 0.5934 0.1229 0.7503 0.7503 0.1271 0.6627 0.6691 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011205768 -686.980234123270 -1.63562 0.38098 -1.25464 -0.14477 0.49156 0.34678 1.26845 -0.23877 1.02968 1.65971 4.21864 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:.4042,-2.5766,-.5402;.6822,-2.5284,.4113;.3216,-3.5126,-.7509;1.9101,.2094,-1.0735;1.679,-1.73,-1.3134;-1.8612,.0117,.7711;-1.7229,-.9114,-.8068;-2.4797,-1.3648,-1.191;1.5391,1.0837,-.6677;1.3216,.8923,.3074;-1.0069,-1.5816,-.7361;.6206,1.2737,-1.1401;2.3538,-1.097,-1.6578;3.1782,-1.3505,-1.2277;1.2054,-2.2287,1.9764;.5115,-2.5344,2.5692;-1.7642,.6214,1.5286;-1.921,1.4988,1.1401;.8593,.5063,1.7424;1.1691,1.1166,2.4211;-.138,.5811,1.7269;-2.0353,3.0597,.0384;-2.9109,3.3454,-.2426;-1.5822,3.8653,.3089;-.682,1.4433,-1.7542;-1.1152,.5853,-1.5474;-1.1584,2.0926,-1.1952;1.1362,-1.2531,1.9982; 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 629.4319793353 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 2.439e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 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:.4042,-2.5766,-.5402;.6822,-2.5284,.4113;.3216,-3.5126,-.7509;1.9101,.2094,-1.0735;1.679,-1.73,-1.3134;-1.8612,.0117,.7711;-1.7229,-.9114,-.8068;-2.4797,-1.3648,-1.191;1.5391,1.0837,-.6677;1.3216,.8923,.3074;-1.0069,-1.5816,-.7361;.6206,1.2737,-1.1401;2.3538,-1.097,-1.6578;3.1782,-1.3505,-1.2277;1.2054,-2.2287,1.9764;.5115,-2.5344,2.5692;-1.7642,.6214,1.5286;-1.921,1.4988,1.1401;.8593,.5063,1.7424;1.1691,1.1166,2.4211;-.138,.5811,1.7269;-2.0353,3.0597,.0384;-2.9109,3.3454,-.2426;-1.5822,3.8653,.3089;-.682,1.4433,-1.7542;-1.1152,.5853,-1.5474;-1.1584,2.0926,-1.1952;1.1362,-1.2531,1.9982; 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 1997 GEPOL Volume 1041.6392 GEPOL Surface-area 824.8764 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05203387 629.43197934 -1316.48401321 -2186.80860445 870.32459124 -0.13961857 -1369.65941140 682.60737753 2.00651129 44.999913705982 44.999913705982 89.999827411963 -45.133877158757 -4.030539984492 -49.164417143248 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 -531.4231 -530.8737 -530.7508 -530.5995 -530.5746 -530.4651 -530.4314 -530.3074 -530.1576 -31.9211 -30.8627 -30.7839 -30.7160 -30.5230 -30.3236 -30.1150 -29.9579 -29.8852 -17.1560 -17.0128 -16.6011 -16.4612 -16.4409 -16.3307 -16.2510 -16.1776 -16.0217 -15.9009 -13.8896 -13.6599 -13.2551 -12.6999 -12.6189 -12.4425 -12.2299 -12.0744 -11.5887 -10.6865 -10.6352 -10.4991 -10.4291 -10.3500 -10.3247 -10.1876 -10.0912 2.6637 3.5261 4.2208 4.4199 4.7054 5.2751 6.0631 6.1217 6.3662 7.3641 7.6971 8.1589 8.5695 9.0410 9.1794 9.4108 9.6817 10.0059 10.2879 20.8476 21.1221 21.6408 22.3783 22.8099 23.2108 23.5921 23.7845 24.2719 24.4532 24.7041 24.8934 25.1087 25.5875 26.1924 26.4915 26.7141 26.9705 27.2054 27.5633 28.1219 28.1975 28.7662 29.1927 29.4789 29.8323 30.6923 31.1920 31.3963 31.5255 31.6378 31.7748 32.0943 32.6553 32.7057 33.1411 33.2834 34.0713 34.5407 34.9704 35.8140 36.6736 37.2668 37.4345 38.8940 40.2214 46.6560 46.7213 47.1253 47.4082 47.5522 47.8084 47.9465 47.9753 47.9944 48.0128 48.0687 48.1061 48.1661 48.2798 48.3231 48.3943 48.5028 48.5258 48.5649 48.6814 48.7326 48.9482 49.3405 49.6006 50.1759 50.4908 51.9396 52.4740 52.7162 53.0671 53.4329 53.5942 54.1361 54.3502 54.6167 65.0678 67.8026 68.3757 68.6771 69.2162 69.7254 69.7532 70.4469 72.2489 72.8907 73.2729 73.8348 73.9738 74.4370 75.2531 75.5905 75.7323 78.1061 79.1362 687.2837 688.3471 689.4205 691.8687 694.1272 695.7156 695.8494 695.9725 698.3469 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 -0.894687 0.477768 0.476820 0.503190 0.478993 0.461663 -0.894591 0.473301 -0.906739 0.505446 0.478662 0.503365 -0.900118 0.474768 -0.904005 0.464922 -0.928058 0.459643 -0.895830 0.482085 0.482287 -0.850412 0.483159 0.483184 -0.929442 0.471310 0.472544 0.470772 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 8.8947 0.5222 0.5232 0.4968 0.5210 0.5383 8.8946 0.5267 8.9067 0.4946 0.5213 0.4966 8.9001 0.5252 8.9040 0.5351 8.9281 0.5404 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9294 0.5287 0.5275 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4790 0.4617 -0.8946 0.4733 -0.9067 0.5054 0.4787 0.5034 -0.9001 0.4748 -0.9040 0.4649 -0.9281 0.4596 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9294 0.4713 0.4725 0.4708 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7710 1.6716 0.7599 1.6493 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6448 0.8011 0.7986 0.7973 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7710 1.6716 0.7599 1.6493 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6448 0.8011 0.7986 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 0.7561 0.1510 0.1431 0.1770 0.5371 0.2374 0.6407 0.1216 0.6856 0.7593 0.6453 0.1357 0.5658 0.5104 0.2025 0.2618 0.7596 0.7695 0.6742 0.7043 0.1952 0.1003 0.7507 0.5933 0.1229 0.7503 0.7503 0.1271 0.6627 0.6692 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011206063 -686.980230016307 -1.63453 0.38140 -1.25313 -0.14364 0.49168 0.34805 1.26891 -0.23880 1.03012 1.65910 4.21709 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:.4072,-2.5769,-.5407;.6819,-2.5279,.4117;.325,-3.5131,-.7508;1.9106,.2096,-1.0741;1.681,-1.7297,-1.3138;-1.8599,.011,.7717;-1.7218,-.9136,-.8057;-2.4786,-1.3674,-1.1893;1.5389,1.0843,-.6697;1.3214,.8942,.3057;-1.0047,-1.5829,-.7372;.6203,1.2731,-1.1423;2.3547,-1.0959,-1.6591;3.18,-1.349,-1.2305;1.198,-2.2281,1.979;.4993,-2.5312,2.5675;-1.7627,.6207,1.5291;-1.9197,1.4982,1.1407;.8608,.5075,1.7409;1.1713,1.1175,2.4195;-.1364,.5832,1.7256;-2.0344,3.059,.0408;-2.9101,3.346,-.2387;-1.5801,3.8637,.3118;-.6836,1.4422,-1.7546;-1.1161,.584,-1.547;-1.1592,2.0913,-1.1946;1.1313,-1.2523,1.9994; 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 629.4568407327 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 2.439e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.026 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:.4072,-2.5769,-.5407;.6819,-2.5279,.4117;.325,-3.5131,-.7508;1.9106,.2096,-1.0741;1.681,-1.7297,-1.3138;-1.8599,.011,.7717;-1.7218,-.9136,-.8057;-2.4786,-1.3674,-1.1893;1.5389,1.0843,-.6697;1.3214,.8942,.3057;-1.0047,-1.5829,-.7372;.6203,1.2731,-1.1423;2.3547,-1.0959,-1.6591;3.18,-1.349,-1.2305;1.198,-2.2281,1.979;.4993,-2.5312,2.5675;-1.7627,.6207,1.5291;-1.9197,1.4982,1.1407;.8608,.5075,1.7409;1.1713,1.1175,2.4195;-.1364,.5832,1.7256;-2.0344,3.059,.0408;-2.9101,3.346,-.2387;-1.5801,3.8637,.3118;-.6836,1.4422,-1.7546;-1.1161,.584,-1.547;-1.1592,2.0913,-1.1946;1.1313,-1.2523,1.9994; 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 1997 GEPOL Volume 1041.6503 GEPOL Surface-area 824.8939 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05203108 629.45684073 -1316.50887181 -2186.85491797 870.34604616 -0.13967818 -1369.65928406 682.60725298 2.00651147 44.999915566729 44.999915566729 89.999831133457 -45.133884305570 -4.030544441620 -49.164428747190 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 -531.4233 -530.8739 -530.7486 -530.5964 -530.5749 -530.4642 -530.4336 -530.3097 -530.1582 -31.9213 -30.8628 -30.7840 -30.7158 -30.5228 -30.3236 -30.1154 -29.9579 -29.8852 -17.1561 -17.0132 -16.6009 -16.4613 -16.4409 -16.3303 -16.2518 -16.1768 -16.0220 -15.9020 -13.8891 -13.6596 -13.2554 -12.6985 -12.6186 -12.4428 -12.2302 -12.0747 -11.5893 -10.6866 -10.6351 -10.4987 -10.4295 -10.3502 -10.3239 -10.1882 -10.0918 2.6632 3.5268 4.2211 4.4204 4.7039 5.2753 6.0620 6.1217 6.3686 7.3635 7.6975 8.1602 8.5708 9.0403 9.1821 9.4114 9.6804 10.0057 10.2880 20.8464 21.1251 21.6433 22.3783 22.8101 23.2085 23.5930 23.7849 24.2722 24.4532 24.7025 24.8931 25.1076 25.5881 26.1913 26.4890 26.7149 26.9734 27.2056 27.5638 28.1236 28.1969 28.7626 29.1946 29.4784 29.8314 30.6919 31.1917 31.3984 31.5219 31.6420 31.7745 32.0994 32.6574 32.7032 33.1408 33.2834 34.0736 34.5363 34.9703 35.8162 36.6774 37.2711 37.4343 38.8944 40.2203 46.6549 46.7213 47.1263 47.4098 47.5504 47.8096 47.9468 47.9747 47.9947 48.0141 48.0692 48.1063 48.1668 48.2791 48.3232 48.3946 48.5031 48.5259 48.5650 48.6813 48.7317 48.9491 49.3420 49.6006 50.1753 50.4902 51.9411 52.4716 52.7163 53.0660 53.4298 53.5946 54.1376 54.3534 54.6194 65.0677 67.8037 68.3807 68.6795 69.2180 69.7236 69.7549 70.4479 72.2489 72.8895 73.2768 73.8359 73.9676 74.4377 75.2568 75.5877 75.7378 78.1070 79.1334 687.2835 688.3471 689.4247 691.8691 694.1331 695.7161 695.8495 695.9749 698.3465 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 -0.894690 0.477759 0.476827 0.503205 0.479039 0.461647 -0.894591 0.473294 -0.906732 0.505444 0.478627 0.503351 -0.900138 0.474758 -0.903998 0.464952 -0.928102 0.459674 -0.895827 0.482076 0.482302 -0.850412 0.483176 0.483175 -0.929418 0.471311 0.472537 0.470754 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 8.8947 0.5222 0.5232 0.4968 0.5210 0.5384 8.8946 0.5267 8.9067 0.4946 0.5214 0.4966 8.9001 0.5252 8.9040 0.5350 8.9281 0.5403 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9294 0.5287 0.5275 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4790 0.4616 -0.8946 0.4733 -0.9067 0.5054 0.4786 0.5034 -0.9001 0.4748 -0.9040 0.4650 -0.9281 0.4597 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9294 0.4713 0.4725 0.4708 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6493 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 0.8011 0.7985 0.7974 1.7058 0.7959 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6493 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 0.8011 0.7985 0.7974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 0.7561 0.1511 0.1431 0.1770 0.5370 0.2375 0.6407 0.1215 0.6856 0.7593 0.6453 0.1356 0.5657 0.5106 0.2025 0.2617 0.7596 0.7695 0.6742 0.7042 0.1952 0.1004 0.7507 0.5932 0.1230 0.7503 0.7503 0.1269 0.6627 0.6693 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011207185 -686.980224154340 -1.63301 0.38202 -1.25099 -0.13975 0.49197 0.35223 1.26630 -0.23945 1.02686 1.65634 4.21009 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:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3238,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4788,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5826,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5074,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3454,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; 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 629.4513643502 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 2.439e-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 0.015 sec Total time needed 0.022 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:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3238,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4788,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5826,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5074,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3454,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; 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 1997 GEPOL Volume 1041.6541 GEPOL Surface-area 824.8714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05204145 629.45136435 -1316.50340580 -2186.84440579 870.34099999 -0.13965679 -1369.65918968 682.60714823 2.00651164 44.999914934469 44.999914934469 89.999829868937 -45.133860293532 -4.030541639392 -49.164401932924 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 -531.4229 -530.8737 -530.7518 -530.6000 -530.5741 -530.4646 -530.4320 -530.3067 -530.1579 -31.9211 -30.8628 -30.7838 -30.7164 -30.5229 -30.3235 -30.1151 -29.9576 -29.8852 -17.1562 -17.0129 -16.6010 -16.4613 -16.4410 -16.3305 -16.2519 -16.1770 -16.0213 -15.9020 -13.8892 -13.6600 -13.2554 -12.6989 -12.6186 -12.4426 -12.2305 -12.0742 -11.5891 -10.6870 -10.6351 -10.4992 -10.4290 -10.3501 -10.3244 -10.1872 -10.0915 2.6633 3.5266 4.2209 4.4202 4.7044 5.2750 6.0623 6.1217 6.3683 7.3633 7.6975 8.1601 8.5705 9.0403 9.1811 9.4111 9.6811 10.0057 10.2875 20.8474 21.1232 21.6418 22.3785 22.8097 23.2097 23.5932 23.7849 24.2722 24.4528 24.7041 24.8939 25.1081 25.5873 26.1914 26.4897 26.7142 26.9725 27.2062 27.5639 28.1228 28.1963 28.7650 29.1943 29.4784 29.8319 30.6921 31.1909 31.3982 31.5229 31.6391 31.7747 32.0967 32.6571 32.7043 33.1406 33.2854 34.0728 34.5379 34.9701 35.8153 36.6766 37.2718 37.4330 38.8952 40.2208 46.6556 46.7213 47.1258 47.4092 47.5525 47.8086 47.9465 47.9744 47.9943 48.0136 48.0692 48.1062 48.1668 48.2796 48.3235 48.3946 48.5026 48.5262 48.5651 48.6814 48.7313 48.9486 49.3405 49.6003 50.1768 50.4894 51.9403 52.4725 52.7161 53.0657 53.4312 53.5951 54.1377 54.3529 54.6177 65.0676 67.8032 68.3787 68.6789 69.2171 69.7242 69.7535 70.4470 72.2485 72.8905 73.2763 73.8372 73.9697 74.4384 75.2549 75.5874 75.7362 78.1079 79.1329 687.2838 688.3476 689.4227 691.8695 694.1316 695.7163 695.8481 695.9737 698.3459 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 -0.894706 0.477813 0.476819 0.503211 0.479041 0.461637 -0.894597 0.473285 -0.906726 0.505453 0.478617 0.503352 -0.900160 0.474782 -0.903999 0.464914 -0.928112 0.459695 -0.895855 0.482094 0.482287 -0.850409 0.483167 0.483192 -0.929387 0.471296 0.472518 0.470779 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 8.8947 0.5222 0.5232 0.4968 0.5210 0.5384 8.8946 0.5267 8.9067 0.4945 0.5214 0.4966 8.9002 0.5252 8.9040 0.5351 8.9281 0.5403 8.8959 0.5179 0.5177 8.8504 0.5168 0.5168 8.9294 0.5287 0.5275 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4790 0.4616 -0.8946 0.4733 -0.9067 0.5055 0.4786 0.5034 -0.9002 0.4748 -0.9040 0.4649 -0.9281 0.4597 -0.8959 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9294 0.4713 0.4725 0.4708 1.7058 0.7958 0.7581 0.7736 0.7938 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6493 0.7686 1.6286 0.8060 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 0.8012 0.7986 0.7973 1.7058 0.7958 0.7581 0.7736 0.7938 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6493 0.7686 1.6286 0.8060 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 0.8012 0.7986 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 0.7561 0.1511 0.1431 0.1770 0.5370 0.2375 0.6407 0.1215 0.6857 0.7593 0.6453 0.1356 0.5658 0.5106 0.2025 0.2617 0.7596 0.7695 0.6741 0.7041 0.1953 0.1004 0.7507 0.5932 0.1230 0.7503 0.7503 0.1269 0.6628 0.6693 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 17 21 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.011207047 -686.980234866905 -1.63338 0.38228 -1.25111 -0.14097 0.49190 0.35092 1.26641 -0.23928 1.02712 1.65632 4.21003 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:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3238,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4788,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5826,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5074,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3454,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; 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 629.4513643502 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 2.439e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.036 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:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3238,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4788,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5826,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5074,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3454,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; 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 1997 GEPOL Volume 1041.6541 GEPOL Surface-area 824.8714 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05203906 629.45136435 -1316.50340341 -2186.84434337 870.34093996 -0.13965896 -1369.65911867 682.60707962 2.00651174 44.999914930760 44.999914930760 89.999829861521 -45.133863956023 -4.030541936339 -49.164405892363 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 -531.4236 -530.8738 -530.7487 -530.5971 -530.5750 -530.4641 -530.4330 -530.3090 -530.1586 -31.9213 -30.8628 -30.7838 -30.7157 -30.5227 -30.3236 -30.1152 -29.9578 -29.8852 -17.1563 -17.0131 -16.6008 -16.4611 -16.4407 -16.3304 -16.2516 -16.1771 -16.0217 -15.9021 -13.8892 -13.6596 -13.2554 -12.6987 -12.6186 -12.4427 -12.2303 -12.0744 -11.5891 -10.6867 -10.6349 -10.4986 -10.4290 -10.3502 -10.3245 -10.1879 -10.0916 2.6633 3.5266 4.2210 4.4203 4.7044 5.2750 6.0623 6.1216 6.3683 7.3634 7.6974 8.1600 8.5706 9.0402 9.1811 9.4113 9.6809 10.0058 10.2874 20.8474 21.1232 21.6418 22.3784 22.8097 23.2096 23.5932 23.7848 24.2723 24.4528 24.7040 24.8940 25.1081 25.5874 26.1915 26.4895 26.7141 26.9725 27.2062 27.5639 28.1227 28.1964 28.7651 29.1942 29.4783 29.8321 30.6923 31.1909 31.3982 31.5228 31.6392 31.7748 32.0969 32.6572 32.7045 33.1405 33.2857 34.0728 34.5381 34.9700 35.8152 36.6766 37.2718 37.4328 38.8952 40.2208 46.6554 46.7211 47.1258 47.4093 47.5525 47.8090 47.9465 47.9746 47.9945 48.0140 48.0692 48.1062 48.1667 48.2795 48.3234 48.3946 48.5028 48.5262 48.5649 48.6811 48.7312 48.9484 49.3408 49.6002 50.1766 50.4893 51.9403 52.4727 52.7162 53.0657 53.4310 53.5955 54.1378 54.3528 54.6177 65.0675 67.8031 68.3788 68.6789 69.2172 69.7240 69.7539 70.4469 72.2485 72.8905 73.2760 73.8371 73.9695 74.4387 75.2546 75.5878 75.7361 78.1079 79.1327 687.2836 688.3472 689.4236 691.8698 694.1316 695.7159 695.8487 695.9739 698.3456 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 -0.894711 0.477827 0.476823 0.503216 0.479030 0.461635 -0.894595 0.473279 -0.906731 0.505455 0.478617 0.503355 -0.900142 0.474778 -0.904017 0.464912 -0.928117 0.459696 -0.895840 0.482086 0.482276 -0.850410 0.483169 0.483195 -0.929393 0.471300 0.472518 0.470790 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 8.8947 0.5222 0.5232 0.4968 0.5210 0.5384 8.8946 0.5267 8.9067 0.4945 0.5214 0.4966 8.9001 0.5252 8.9040 0.5351 8.9281 0.5403 8.8958 0.5179 0.5177 8.8504 0.5168 0.5168 8.9294 0.5287 0.5275 0.5292 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 -0.8947 0.4778 0.4768 0.5032 0.4790 0.4616 -0.8946 0.4733 -0.9067 0.5055 0.4786 0.5034 -0.9001 0.4748 -0.9040 0.4649 -0.9281 0.4597 -0.8958 0.4821 0.4823 -0.8504 0.4832 0.4832 -0.9294 0.4713 0.4725 0.4708 1.7058 0.7958 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6492 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 0.8012 0.7986 0.7973 1.7058 0.7958 0.7581 0.7736 0.7939 0.8076 1.6975 0.7615 1.6766 0.7724 0.7919 0.7711 1.6716 0.7599 1.6492 0.7686 1.6286 0.8061 1.7135 0.7533 0.7930 1.7468 0.7509 0.7510 1.6449 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