Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4556,.0089,1.5268;-2.0443,.2967,.7849;-2.0355,-.3737,2.1937;1.1652,1.9317,1.1357;-.0688,-2.5839,.0928;.3282,-4.7214,.5388;-2.8757,.7173,-.6429;-2.833,1.6772,-.7037;1.8542,1.8273,.3742;2.1805,.8459,.3846;-2.2115,.4005,-1.2858;1.3612,1.9746,-.5206;.1519,-1.6291,-.0015;-.4144,-1.1509,.6404;.1563,2.0267,2.2399;-.4977,1.314,2.0368;-.4795,-4.2575,.2951;-.7078,-4.6096,-.5715;2.5807,-.593,.3723;2.8783,-.8231,1.2603;1.7212,-1.0709,.2547;-.6992,-.1762,-2.1154;-.6826,-.6431,-2.9576;-.3556,-.8046,-1.4384;.6287,2.1487,-1.8161;1.2852,2.2273,-2.519;.1615,1.2957,-1.9909;-.3256,2.8553,2.1352; 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 610.2796113922 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 2.496e-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:-1.4556,.0089,1.5268;-2.0443,.2967,.7849;-2.0355,-.3737,2.1937;1.1652,1.9317,1.1357;-.0688,-2.5839,.0928;.3282,-4.7214,.5388;-2.8757,.7173,-.6429;-2.833,1.6772,-.7037;1.8542,1.8273,.3742;2.1805,.8459,.3846;-2.2115,.4005,-1.2858;1.3612,1.9746,-.5206;.1519,-1.6291,-.0015;-.4144,-1.1509,.6404;.1563,2.0267,2.2399;-.4977,1.314,2.0368;-.4795,-4.2575,.2951;-.7078,-4.6096,-.5715;2.5807,-.593,.3723;2.8783,-.8231,1.2603;1.7212,-1.0709,.2547;-.6992,-.1762,-2.1154;-.6826,-.6431,-2.9576;-.3556,-.8046,-1.4384;.6287,2.1487,-1.8161;1.2852,2.2273,-2.519;.1615,1.2957,-1.9909;-.3256,2.8553,2.1352; 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 2012 GEPOL Volume 1049.0046 GEPOL Surface-area 844.6690 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -687.04593556 610.27961139 -1297.32554695 -2148.87225028 851.54670333 -0.13910034 -1369.66391391 682.61797835 2.00648673 45.000045321527 45.000045321527 90.000090643053 -45.136665027635 -4.028651506151 -49.165316533786 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 -531.3805 -530.5998 -530.5844 -530.5791 -530.5652 -530.5620 -530.5523 -530.3168 -530.3057 -31.8767 -30.8200 -30.6955 -30.6531 -30.5184 -30.2789 -30.2324 -30.0587 -29.8074 -17.1208 -17.0693 -16.6907 -16.4019 -16.3608 -16.3499 -16.2311 -16.2063 -16.0590 -15.9208 -13.6385 -13.5091 -13.0484 -12.8692 -12.6467 -12.3782 -12.2422 -12.1228 -11.6650 -10.6381 -10.4641 -10.4510 -10.4294 -10.3750 -10.3677 -10.2128 -10.1645 2.7624 3.7921 4.0867 4.2649 4.6730 5.0618 5.1212 6.2023 6.3610 7.0212 7.8445 7.9500 8.6964 9.1200 9.1657 9.3364 9.6336 10.2269 10.3502 21.1666 21.5331 21.6957 22.5106 23.1824 23.3081 23.4311 23.6093 23.7460 24.3813 24.4889 24.7790 25.2965 25.9033 25.9784 26.2094 26.2661 26.9107 27.0141 27.3446 27.7156 27.9989 28.2482 28.8110 29.1215 30.2037 30.6937 31.0154 31.0616 31.2093 31.5677 31.7770 32.2202 32.5577 32.8269 33.0036 33.1795 33.4239 34.1225 34.2498 34.4741 35.3828 37.2463 38.0187 38.9953 40.0152 46.2449 46.7618 46.8358 47.2776 47.6924 47.8463 47.9094 47.9745 48.0480 48.0946 48.1050 48.1585 48.2356 48.3027 48.3213 48.3357 48.4100 48.4367 48.5614 48.6963 48.7917 48.8803 49.0275 49.5034 49.7393 49.8522 51.3187 51.6773 52.3429 52.9372 53.2998 53.5042 53.8039 54.2540 54.7430 65.0609 67.6477 68.1595 68.7571 69.1048 69.3130 69.9408 71.2603 72.4661 73.0162 73.2746 73.8676 74.4425 74.7789 74.9043 75.2489 75.6883 78.7195 78.8053 686.3450 688.4562 690.5101 691.5273 693.3146 695.1655 695.4498 696.6234 698.3497 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 -0.892146 0.475136 0.476395 0.503865 0.473636 0.473636 -0.902545 0.464734 -0.909813 0.502929 0.466533 0.504898 -0.930733 0.471634 -0.903105 0.480548 -0.866933 0.473730 -0.904129 0.473819 0.480549 -0.893582 0.476923 0.478866 -0.903829 0.474875 0.479931 0.474178 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 8.8921 0.5249 0.5236 0.4961 0.5264 0.5264 8.9025 0.5353 8.9098 0.4971 0.5335 0.4951 8.9307 0.5284 8.9031 0.5195 8.8669 0.5263 8.9041 0.5262 0.5195 8.8936 0.5231 0.5211 8.9038 0.5251 0.5201 0.5258 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8921 0.4751 0.4764 0.5039 0.4736 0.4736 -0.9025 0.4647 -0.9098 0.5029 0.4665 0.5049 -0.9307 0.4716 -0.9031 0.4805 -0.8669 0.4737 -0.9041 0.4738 0.4805 -0.8936 0.4769 0.4789 -0.9038 0.4749 0.4799 0.4742 1.7066 0.7986 0.7581 0.7734 0.8028 0.7600 1.6488 0.7686 1.6698 0.7741 0.8024 0.7718 1.6674 0.7964 1.6669 0.7920 1.6890 0.7599 1.6663 0.7608 0.7926 1.7028 0.7586 0.7915 1.6648 0.7597 0.7931 0.7604 1.7066 0.7986 0.7581 0.7734 0.8028 0.7600 1.6488 0.7686 1.6698 0.7741 0.8024 0.7718 1.6674 0.7964 1.6669 0.7920 1.6890 0.7599 1.6663 0.7608 0.7926 1.7028 0.7586 0.7915 1.6648 0.7597 0.7931 0.7604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6241 0.7567 0.1348 0.1519 0.1719 0.5361 0.2365 0.6456 0.1551 0.7612 0.7699 0.6788 0.5343 0.5374 0.2391 0.1229 0.2334 0.6583 0.1572 0.1519 0.6377 0.7600 0.7612 0.7603 0.6330 0.7559 0.6362 0.1503 0.7595 0.6391 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010350396 -686.978080959355 -0.66473 0.56527 -0.09946 -1.75107 0.35397 -1.39710 -0.84375 0.09547 -0.74828 1.58799 4.03634 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9294,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3732;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2528,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.722,-1.0701,.2551;-.6999,-.1731,-2.1137;-.6858,-.6408,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; 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 610.4762245634 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 2.490e-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 0.030 sec Total time needed 0.038 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9294,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3732;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2528,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.722,-1.0701,.2551;-.6999,-.1731,-2.1137;-.6858,-.6408,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; 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 2012 GEPOL Volume 1048.5569 GEPOL Surface-area 844.1870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04597565 610.47622456 -1297.52220021 -2149.24094465 851.71874444 -0.13927096 -1369.67667839 682.63070274 2.00646803 45.000043583703 45.000043583703 90.000087167406 -45.138244132446 -4.028844551328 -49.167088683774 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 -531.3817 -530.6032 -530.5796 -530.5753 -530.5639 -530.5634 -530.5495 -530.3158 -530.3080 -31.8793 -30.8233 -30.7022 -30.6600 -30.5246 -30.2839 -30.2378 -30.0618 -29.8083 -17.1261 -17.0726 -16.6924 -16.4067 -16.3644 -16.3560 -16.2329 -16.2018 -16.0599 -15.9222 -13.6419 -13.5119 -13.0558 -12.8744 -12.6514 -12.3829 -12.2418 -12.1283 -11.6674 -10.6401 -10.4646 -10.4522 -10.4289 -10.3747 -10.3686 -10.2140 -10.1639 2.7648 3.7939 4.0915 4.2694 4.6804 5.0639 5.1305 6.2019 6.3667 7.0307 7.8491 7.9541 8.7057 9.1266 9.1744 9.3398 9.6397 10.2338 10.3609 21.1558 21.5270 21.6909 22.5044 23.1746 23.2977 23.4208 23.6072 23.7473 24.3781 24.4886 24.7782 25.2949 25.9100 25.9809 26.2173 26.2644 26.9107 27.0222 27.3493 27.7244 28.0070 28.2547 28.8158 29.1288 30.2187 30.6952 31.0217 31.0692 31.2179 31.5732 31.7808 32.2233 32.5621 32.8293 33.0090 33.1841 33.4235 34.1245 34.2723 34.4939 35.3928 37.2564 38.0191 39.0028 40.0273 46.2500 46.7614 46.8376 47.2793 47.6823 47.8436 47.9054 47.9652 48.0475 48.0888 48.1027 48.1548 48.2338 48.2994 48.3192 48.3343 48.4084 48.4367 48.5623 48.6977 48.7943 48.8801 49.0304 49.5008 49.7315 49.8596 51.3058 51.6692 52.3473 52.9407 53.2950 53.5083 53.8018 54.2460 54.7420 65.0638 67.6480 68.1778 68.7577 69.1245 69.3133 69.9653 71.2724 72.4652 73.0491 73.2829 73.8877 74.4491 74.8125 74.9600 75.2962 75.7120 78.7536 78.8269 686.3507 688.4656 690.5226 691.5423 693.3235 695.1752 695.4576 696.6393 698.3555 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 -0.892225 0.475101 0.476354 0.503948 0.473709 0.473616 -0.902483 0.464732 -0.910041 0.502903 0.466532 0.504997 -0.930777 0.471698 -0.903067 0.480625 -0.866770 0.473697 -0.904231 0.473757 0.480610 -0.893655 0.476863 0.478931 -0.903879 0.474835 0.480021 0.474197 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 8.8922 0.5249 0.5236 0.4961 0.5263 0.5264 8.9025 0.5353 8.9100 0.4971 0.5335 0.4950 8.9308 0.5283 8.9031 0.5194 8.8668 0.5263 8.9042 0.5262 0.5194 8.8937 0.5231 0.5211 8.9039 0.5252 0.5200 0.5258 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8922 0.4751 0.4764 0.5039 0.4737 0.4736 -0.9025 0.4647 -0.9100 0.5029 0.4665 0.5050 -0.9308 0.4717 -0.9031 0.4806 -0.8668 0.4737 -0.9042 0.4738 0.4806 -0.8937 0.4769 0.4789 -0.9039 0.4748 0.4800 0.4742 1.7065 0.7987 0.7581 0.7733 0.8028 0.7600 1.6490 0.7686 1.6694 0.7742 0.8024 0.7717 1.6674 0.7963 1.6671 0.7920 1.6893 0.7599 1.6662 0.7608 0.7926 1.7028 0.7587 0.7914 1.6647 0.7597 0.7931 0.7603 1.7065 0.7987 0.7581 0.7733 0.8028 0.7600 1.6490 0.7686 1.6694 0.7742 0.8024 0.7717 1.6674 0.7963 1.6671 0.7920 1.6893 0.7599 1.6662 0.7608 0.7926 1.7028 0.7587 0.7914 1.6647 0.7597 0.7931 0.7603 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6239 0.7567 0.1348 0.1518 0.1721 0.5359 0.2366 0.6453 0.1553 0.7613 0.7699 0.6787 0.5343 0.5372 0.2391 0.1231 0.2334 0.6581 0.1574 0.1521 0.6378 0.7600 0.7612 0.7604 0.6328 0.7560 0.6358 0.1503 0.7595 0.6391 0 1 0 2 0 13 0 15 1 6 3 8 3 14 4 12 4 16 5 16 6 7 6 10 8 9 8 11 9 18 10 21 11 24 12 13 12 20 12 23 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010358269 -686.978092965826 -0.66753 0.56350 -0.10403 -1.76010 0.35209 -1.40801 -0.84361 0.09546 -0.74815 1.59783 4.06135 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9294,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3732;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2528,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.722,-1.0701,.2551;-.6999,-.1731,-2.1137;-.6858,-.6408,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; 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 610.4762245634 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 2.490e-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 0.011 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4566,.0087,1.5265;-2.0461,.296,.7851;-2.0356,-.3756,2.1932;1.1651,1.9294,1.1352;-.0673,-2.581,.0916;.3284,-4.7162,.5368;-2.8781,.7148,-.6419;-2.8321,1.6746,-.6999;1.8538,1.8256,.3732;2.1812,.8448,.384;-2.2138,.3988,-1.285;1.3612,1.9732,-.5217;.1534,-1.6261,-.0023;-.4128,-1.148,.6396;.1562,2.0255,2.2381;-.4944,1.3085,2.041;-.4804,-4.2528,.2959;-.7067,-4.6039,-.5714;2.5819,-.5939,.3749;2.8758,-.8221,1.2639;1.722,-1.0701,.2551;-.6999,-.1731,-2.1137;-.6858,-.6408,-2.955;-.3557,-.8016,-1.4369;.6325,2.1478,-1.8184;1.2897,2.2196,-2.5198;.1598,1.2983,-1.9916;-.3296,2.8503,2.1265; 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 2012 GEPOL Volume 1048.5569 GEPOL Surface-area 844.1870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04593994 610.47622456 -1297.52216450 -2149.23891174 851.71674724 -0.13927085 -1369.67435034 682.62841040 2.00647135 45.000043583263 45.000043583263 90.000087166526 -45.138179069656 -4.028842450022 -49.167021519677 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 -531.3790 -530.6030 -530.5755 -530.5727 -530.5622 -530.5592 -530.5462 -530.3156 -530.3072 -31.8779 -30.8230 -30.7007 -30.6589 -30.5237 -30.2829 -30.2362 -30.0609 -29.8080 -17.1250 -17.0714 -16.6920 -16.4053 -16.3634 -16.3547 -16.2322 -16.2016 -16.0596 -15.9219 -13.6404 -13.5115 -13.0546 -12.8741 -12.6504 -12.3815 -12.2408 -12.1280 -11.6669 -10.6383 -10.4632 -10.4510 -10.4283 -10.3737 -10.3680 -10.2136 -10.1635 2.7653 3.7941 4.0922 4.2700 4.6812 5.0642 5.1311 6.2018 6.3669 7.0315 7.8493 7.9546 8.7066 9.1272 9.1749 9.3402 9.6398 10.2349 10.3621 21.1565 21.5277 21.6916 22.5049 23.1749 23.2979 23.4212 23.6078 23.7481 24.3789 24.4891 24.7788 25.2952 25.9109 25.9818 26.2182 26.2654 26.9114 27.0227 27.3498 27.7248 28.0077 28.2557 28.8164 29.1296 30.2193 30.6955 31.0220 31.0698 31.2181 31.5741 31.7816 32.2237 32.5632 32.8303 33.0095 33.1846 33.4245 34.1253 34.2734 34.4949 35.3937 37.2568 38.0195 39.0036 40.0281 46.2505 46.7625 46.8387 47.2802 47.6826 47.8445 47.9068 47.9663 48.0483 48.0896 48.1037 48.1552 48.2345 48.2997 48.3199 48.3347 48.4093 48.4372 48.5631 48.6983 48.7952 48.8803 49.0308 49.5022 49.7323 49.8607 51.3065 51.6698 52.3482 52.9415 53.2958 53.5088 53.8024 54.2469 54.7422 65.0638 67.6484 68.1789 68.7589 69.1259 69.3138 69.9660 71.2726 72.4651 73.0503 73.2831 73.8886 74.4498 74.8134 74.9608 75.2971 75.7126 78.7548 78.8282 686.3516 688.4672 690.5247 691.5446 693.3252 695.1789 695.4593 696.6398 698.3583 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 -0.892245 0.475102 0.476353 0.503929 0.473714 0.473608 -0.902472 0.464725 -0.910039 0.502890 0.466528 0.504972 -0.930789 0.471703 -0.903001 0.480624 -0.866754 0.473697 -0.904197 0.473740 0.480604 -0.893653 0.476860 0.478925 -0.903789 0.474799 0.480006 0.474163 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 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