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:-2.7912,.952,-.1475;-2.5772,.0145,-.3166;-2.823,1.0144,.8221;1.6224,-.0006,.3195;4.7544,-.0453,-2.4972;-2.2719,1.631,3.1859;-1.7709,-1.635,-.4348;-1.0733,-1.531,-1.1293;1.0243,.5651,.9154;.345,-.0863,1.3827;-2.2327,-2.4561,-.6303;.4667,1.1713,.287;4.4411,.4699,-1.7471;5.1591,.4186,-1.1039;2.4205,-.8778,-.6791;2.7906,-1.6572,-.2502;-2.5944,.8567,2.7118;-3.3466,.5387,3.223;-.6529,-.9716,1.9485;-1.3288,-.3729,2.3277;-1.0768,-1.3384,1.1382;.1403,-1.1466,-2.2582;-.0435,-.2183,-2.416;.9727,-1.1377,-1.751;-.3768,1.9579,-.6489;-.3686,2.8886,-.3957;-1.3053,1.6399,-.4852;3.187,-.3904,-1.0825; 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 606.5818484570 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 2.474e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.7912,.952,-.1475;-2.5772,.0145,-.3166;-2.823,1.0144,.8221;1.6224,-.0006,.3195;4.7544,-.0453,-2.4972;-2.2719,1.631,3.1859;-1.7709,-1.635,-.4348;-1.0733,-1.531,-1.1293;1.0243,.5651,.9154;.345,-.0863,1.3827;-2.2327,-2.4561,-.6303;.4667,1.1713,.287;4.4411,.4699,-1.7471;5.1591,.4186,-1.1039;2.4205,-.8778,-.6791;2.7906,-1.6572,-.2502;-2.5944,.8567,2.7118;-3.3466,.5387,3.223;-.6529,-.9716,1.9485;-1.3288,-.3729,2.3277;-1.0768,-1.3384,1.1382;.1403,-1.1466,-2.2582;-.0435,-.2183,-2.416;.9727,-1.1377,-1.751;-.3768,1.9579,-.6489;-.3686,2.8886,-.3957;-1.3053,1.6399,-.4852;3.187,-.3904,-1.0825; 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 1057.1410 GEPOL Surface-area 854.4062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04277017 606.58184846 -1293.62461863 -2141.90408851 848.27946989 -0.14287269 -1369.66761695 682.62484679 2.00647196 44.999884837081 44.999884837081 89.999769674162 -45.135756533083 -4.026831142137 -49.162587675220 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 -531.3683 -530.8590 -530.7852 -530.7412 -530.5357 -530.4039 -530.4023 -530.2783 -530.0943 -31.8754 -30.9077 -30.8195 -30.5672 -30.5297 -30.4408 -30.1389 -29.9859 -29.8042 -17.1280 -17.0217 -16.5254 -16.4528 -16.4128 -16.3084 -16.2529 -16.1492 -16.0322 -15.8509 -13.8768 -13.8173 -13.0963 -12.7404 -12.5762 -12.3450 -12.2328 -12.0024 -11.5544 -10.7699 -10.6436 -10.5028 -10.4445 -10.3433 -10.3055 -10.1763 -10.0230 2.7080 3.4198 3.8431 4.4939 4.6977 5.3376 6.0995 6.1285 6.1648 6.3683 7.4137 7.7169 8.4871 8.8715 9.1597 9.3015 9.7093 10.2036 10.2808 20.5838 21.1985 21.7275 22.7550 22.8476 23.1098 23.5425 23.8452 23.9923 24.2904 24.5427 24.7109 25.2883 25.4853 25.9278 26.4458 26.5156 27.0767 27.1883 27.4578 27.8236 27.8411 28.6000 29.0720 29.1736 29.5137 30.2154 30.6101 31.0046 31.4157 31.7107 31.8876 31.9526 32.2130 32.5334 32.8487 33.3250 33.6618 34.1466 35.0750 35.8716 36.7726 37.3945 37.8407 38.6764 39.1914 46.3033 46.7199 46.8269 47.2717 47.5458 47.8816 47.9553 47.9727 48.0375 48.0755 48.1249 48.1682 48.2036 48.2377 48.3131 48.3704 48.4401 48.5080 48.6033 48.7036 48.7875 48.9473 49.1598 49.5692 49.6594 50.5043 51.3352 52.0187 52.8879 53.0818 53.3039 53.7572 54.0119 54.3953 54.5054 64.9236 65.0684 67.5805 68.5446 68.9221 69.3877 69.6687 70.3884 72.2338 72.3353 73.1871 73.9613 74.1501 74.3524 75.1798 75.6649 75.8341 78.4700 79.1949 686.7592 687.4299 690.1701 690.5580 693.2096 695.2825 695.7875 696.0556 698.5563 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 -0.929968 0.459359 0.457763 0.509196 0.477495 0.482604 -0.899401 0.473791 -0.909805 0.501951 0.472510 0.502121 -0.863191 0.477357 -0.894541 0.482327 -0.850321 0.482887 -0.930675 0.471954 0.471608 -0.903840 0.459743 0.470048 -0.907273 0.474585 0.473130 0.488587 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 8.9300 0.5406 0.5422 0.4908 0.5225 0.5174 8.8994 0.5262 8.9098 0.4980 0.5275 0.4979 8.8632 0.5226 8.8945 0.5177 8.8503 0.5171 8.9307 0.5280 0.5284 8.9038 0.5403 0.5300 8.9073 0.5254 0.5269 0.5114 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 -0.9300 0.4594 0.4578 0.5092 0.4775 0.4826 -0.8994 0.4738 -0.9098 0.5020 0.4725 0.5021 -0.8632 0.4774 -0.8945 0.4823 -0.8503 0.4829 -0.9307 0.4720 0.4716 -0.9038 0.4597 0.4700 -0.9073 0.4746 0.4731 0.4886 1.6234 0.8099 0.8084 0.7667 0.7564 0.7515 1.6909 0.7997 1.6723 0.7730 0.7623 0.7744 1.7006 0.7567 1.7154 0.7528 1.7460 0.7513 1.6435 0.7986 0.8020 1.6481 0.7774 0.7983 1.6607 0.7601 0.8043 0.7855 1.6234 0.8099 0.8084 0.7667 0.7564 0.7515 1.6909 0.7997 1.6723 0.7730 0.7623 0.7744 1.7006 0.7567 1.7154 0.7528 1.7460 0.7513 1.6435 0.7986 0.8020 1.6481 0.7774 0.7983 1.6607 0.7601 0.8043 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6888 0.7049 0.1858 0.1206 0.1016 0.5658 0.1982 0.7574 0.7507 0.6295 0.7596 0.1429 0.1677 0.5094 0.5337 0.2640 0.2382 0.7575 0.1723 0.7502 0.1150 0.6107 0.7505 0.1243 0.6720 0.6559 0.7669 0.6822 0.7590 0.6166 0 1 0 2 0 26 1 6 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 19 18 19 18 20 21 22 21 23 24 25 24 26 -0.010594351 -686.975541813912 0.98297 0.76282 1.74579 -0.22910 0.19355 -0.03554 1.11314 0.41588 1.52902 2.32098 5.89946 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:-2.7926,.953,-.1482;-2.5776,.0158,-.3167;-2.8235,1.0133,.8218;1.62,-.0065,.3209;4.7582,-.0464,-2.497;-2.2718,1.6296,3.1853;-1.7717,-1.6335,-.4334;-1.0741,-1.5283,-1.1265;1.0247,.5653,.9138;.3425,-.079,1.3857;-2.2329,-2.4548,-.6306;.4695,1.1709,.2828;4.4414,.4664,-1.7459;5.1621,.4238,-1.1078;2.4222,-.8801,-.6772;2.7907,-1.6609,-.2492;-2.5943,.8561,2.7108;-3.3446,.538,3.2241;-.6507,-.9714,1.9494;-1.3285,-.3737,2.3275;-1.0732,-1.3381,1.1387;.1386,-1.1498,-2.2575;-.0475,-.222,-2.4347;.971,-1.1292,-1.7484;-.378,1.9601,-.6479;-.3733,2.8876,-.3867;-1.3061,1.6388,-.4887;3.1898,-.3915,-1.0761; 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 606.4968666085 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 2.471e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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:-2.7926,.953,-.1482;-2.5776,.0158,-.3167;-2.8235,1.0133,.8218;1.62,-.0065,.3209;4.7582,-.0464,-2.497;-2.2718,1.6296,3.1853;-1.7717,-1.6335,-.4334;-1.0741,-1.5283,-1.1265;1.0247,.5653,.9138;.3425,-.079,1.3857;-2.2329,-2.4548,-.6306;.4695,1.1709,.2828;4.4414,.4664,-1.7459;5.1621,.4238,-1.1078;2.4222,-.8801,-.6772;2.7907,-1.6609,-.2492;-2.5943,.8561,2.7108;-3.3446,.538,3.2241;-.6507,-.9714,1.9494;-1.3285,-.3737,2.3275;-1.0732,-1.3381,1.1387;.1386,-1.1498,-2.2575;-.0475,-.222,-2.4347;.971,-1.1292,-1.7484;-.378,1.9601,-.6479;-.3733,2.8876,-.3867;-1.3061,1.6388,-.4887;3.1898,-.3915,-1.0761; 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 2013 GEPOL Volume 1057.0342 GEPOL Surface-area 854.3497 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04280574 606.49686661 -1293.53967235 -2141.74116725 848.20149490 -0.14281218 -1369.66792026 682.62511453 2.00647162 44.999887576480 44.999887576480 89.999775152961 -45.135733414333 -4.026811838107 -49.162545252441 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 -531.3673 -530.8544 -530.7812 -530.7321 -530.5298 -530.4046 -530.4010 -530.3109 -530.0937 -31.8772 -30.9100 -30.8240 -30.5628 -30.5335 -30.4424 -30.1332 -29.9846 -29.8045 -17.1329 -17.0222 -16.5302 -16.4514 -16.4122 -16.3061 -16.2527 -16.1433 -16.0208 -15.8434 -13.8772 -13.8171 -13.0999 -12.7440 -12.5785 -12.3487 -12.2332 -12.0046 -11.5559 -10.7711 -10.6441 -10.5040 -10.4431 -10.3437 -10.3052 -10.1784 -10.0213 2.7078 3.4234 3.8450 4.4985 4.6979 5.3052 6.1017 6.1322 6.1692 6.3725 7.4091 7.7173 8.4880 8.8791 9.1561 9.3049 9.7172 10.2047 10.2873 20.5919 21.1829 21.7211 22.7515 22.8357 23.1007 23.5434 23.8426 24.0063 24.2857 24.5288 24.7218 25.2781 25.4838 25.9476 26.4490 26.5141 27.0924 27.1957 27.4737 27.8246 27.8634 28.6045 29.0567 29.1724 29.5224 30.2049 30.6147 30.9980 31.4136 31.7264 31.8874 31.9473 32.2168 32.5333 32.8502 33.3159 33.6680 34.1502 34.9951 35.8434 36.7587 37.3852 37.8379 38.7183 39.1857 46.3045 46.7175 46.8300 47.2676 47.5453 47.8824 47.9550 47.9672 48.0335 48.0737 48.1249 48.1638 48.2068 48.2398 48.3130 48.3640 48.4332 48.5067 48.6042 48.7052 48.7880 48.9430 49.1596 49.5598 49.6617 50.5003 51.3357 52.0296 52.8860 53.0757 53.3151 53.7705 54.0220 54.3974 54.5120 64.9555 65.0811 67.5596 68.5490 68.9348 69.3888 69.6809 70.3808 72.2490 72.3520 73.1781 73.9598 74.0856 74.3909 75.1902 75.7053 75.8528 78.4992 79.1917 686.7586 687.4415 690.1690 690.5639 693.2172 695.2904 695.7944 696.0644 698.5556 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 -0.929958 0.459314 0.457675 0.509346 0.477462 0.482548 -0.899428 0.473877 -0.909809 0.501861 0.472479 0.502204 -0.863124 0.477234 -0.894602 0.482368 -0.850183 0.482835 -0.930591 0.471960 0.471484 -0.904154 0.460183 0.470135 -0.907303 0.474439 0.472995 0.488752 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 8.9300 0.5407 0.5423 0.4907 0.5225 0.5175 8.8994 0.5261 8.9098 0.4981 0.5275 0.4978 8.8631 0.5228 8.8946 0.5176 8.8502 0.5172 8.9306 0.5280 0.5285 8.9042 0.5398 0.5299 8.9073 0.5256 0.5270 0.5112 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 -0.9300 0.4593 0.4577 0.5093 0.4775 0.4825 -0.8994 0.4739 -0.9098 0.5019 0.4725 0.5022 -0.8631 0.4772 -0.8946 0.4824 -0.8502 0.4828 -0.9306 0.4720 0.4715 -0.9042 0.4602 0.4701 -0.9073 0.4744 0.4730 0.4888 1.6235 0.8099 0.8085 0.7665 0.7565 0.7515 1.6908 0.7997 1.6722 0.7733 0.7624 0.7743 1.7006 0.7567 1.7151 0.7528 1.7462 0.7513 1.6438 0.7986 0.8022 1.6477 0.7768 0.7981 1.6605 0.7602 0.8045 0.7853 1.6235 0.8099 0.8085 0.7665 0.7565 0.7515 1.6908 0.7997 1.6722 0.7733 0.7624 0.7743 1.7006 0.7567 1.7151 0.7528 1.7462 0.7513 1.6438 0.7986 0.8022 1.6477 0.7768 0.7981 1.6605 0.7602 0.8045 0.7853 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6888 0.7050 0.1858 0.1207 0.1016 0.5656 0.1981 0.7575 0.7508 0.6295 0.7596 0.1428 0.1677 0.5096 0.5337 0.2640 0.2381 0.7576 0.1721 0.7501 0.1149 0.6107 0.7506 0.1243 0.6720 0.6561 0.7669 0.6818 0.7591 0.6169 0 1 0 2 0 26 1 6 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 19 18 19 18 20 21 22 21 23 24 25 24 26 -0.010589579 -686.975613640147 0.98380 0.76444 1.74824 -0.21762 0.19213 -0.02549 1.10327 0.41496 1.51823 2.31560 5.88579 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:-2.7959,.9536,-.151;-2.5798,.0161,-.3167;-2.8256,1.0127,.8193;1.6233,.0016,.315;4.7657,-.0484,-2.4951;-2.272,1.628,3.1832;-1.7714,-1.6311,-.4299;-1.0762,-1.5223,-1.1238;1.0246,.5649,.9122;.3489,-.0878,1.3802;-2.2323,-2.452,-.6299;.4631,1.1706,.2868;4.443,.4608,-1.7432;5.1682,.432,-1.1114;2.4234,-.883,-.6743;2.7883,-1.665,-.2452;-2.5953,.8557,2.7079;-3.3416,.5361,3.2256;-.6491,-.97,1.954;-1.3261,-.3689,2.3287;-1.0721,-1.3371,1.1441;.1366,-1.1542,-2.2582;-.0502,-.2292,-2.4641;.9672,-1.1185,-1.7445;-.3805,1.962,-.6459;-.3783,2.8856,-.3735;-1.308,1.6388,-.4882;3.1923,-.3977,-1.0737; 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 606.3509692798 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 2.469e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.059 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:-2.7959,.9536,-.151;-2.5798,.0161,-.3167;-2.8256,1.0127,.8193;1.6233,.0016,.315;4.7657,-.0484,-2.4951;-2.272,1.628,3.1832;-1.7714,-1.6311,-.4299;-1.0762,-1.5223,-1.1238;1.0246,.5649,.9122;.3489,-.0878,1.3802;-2.2323,-2.452,-.6299;.4631,1.1706,.2868;4.443,.4608,-1.7432;5.1682,.432,-1.1114;2.4234,-.883,-.6743;2.7883,-1.665,-.2452;-2.5953,.8557,2.7079;-3.3416,.5361,3.2256;-.6491,-.97,1.954;-1.3261,-.3689,2.3287;-1.0721,-1.3371,1.1441;.1366,-1.1542,-2.2582;-.0502,-.2292,-2.4641;.9672,-1.1185,-1.7445;-.3805,1.962,-.6459;-.3783,2.8856,-.3735;-1.308,1.6388,-.4882;3.1923,-.3977,-1.0737; 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 2009 GEPOL Volume 1056.7740 GEPOL Surface-area 854.2044 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04277310 606.35096928 -1293.39374238 -2141.46274224 848.06899986 -0.14280653 -1369.66779382 682.62502072 2.00647171 44.999889621269 44.999889621269 89.999779242537 -45.135593032924 -4.026764988441 -49.162358021365 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 -531.3686 -530.8569 -530.7799 -530.7294 -530.5313 -530.4020 -530.3983 -530.3242 -530.0954 -31.8827 -30.9109 -30.8301 -30.5564 -30.5401 -30.4426 -30.1252 -29.9824 -29.8044 -17.1386 -17.0251 -16.5377 -16.4489 -16.4060 -16.2991 -16.2484 -16.1360 -16.0098 -15.8317 -13.8791 -13.8169 -13.1034 -12.7469 -12.5830 -12.3569 -12.2349 -12.0023 -11.5583 -10.7732 -10.6466 -10.5052 -10.4451 -10.3428 -10.3047 -10.1760 -10.0213 2.7083 3.4254 3.8478 4.5033 4.6945 5.2662 6.1057 6.1330 6.1712 6.3755 7.4033 7.7239 8.4871 8.8830 9.1506 9.3057 9.7246 10.2068 10.2950 20.5987 21.1885 21.7005 22.7484 22.8266 23.0912 23.5270 23.8404 24.0196 24.3159 24.5129 24.7363 25.2611 25.4864 25.9604 26.4541 26.4987 27.1161 27.2129 27.4826 27.8315 27.8804 28.6174 29.0327 29.1811 29.5345 30.1740 30.6186 31.0043 31.4165 31.7294 31.8898 31.9490 32.2145 32.5291 32.8667 33.2933 33.6557 34.1678 34.8958 35.7997 36.7519 37.4013 37.8604 38.6653 39.2001 46.3063 46.7164 46.8186 47.2564 47.5448 47.8843 47.9537 47.9636 48.0184 48.0751 48.1235 48.1607 48.1998 48.2437 48.3116 48.3639 48.4435 48.5029 48.6069 48.7086 48.7892 48.9415 49.1528 49.5527 49.6718 50.4998 51.3500 52.0401 52.8973 53.0766 53.3154 53.7866 54.0314 54.3928 54.5023 64.9854 65.0872 67.5623 68.5533 68.9320 69.3829 69.6901 70.3670 72.2578 72.3569 73.1990 73.9332 74.0279 74.4326 75.2079 75.6957 75.8791 78.4996 79.1933 686.7589 687.4451 690.1656 690.5748 693.2244 695.3077 695.7999 696.0625 698.5675 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 -0.929898 0.459233 0.457589 0.509516 0.477408 0.482546 -0.899465 0.473923 -0.909676 0.501816 0.472418 0.502082 -0.863186 0.477164 -0.894701 0.482482 -0.850007 0.482856 -0.930650 0.471838 0.471395 -0.904253 0.460596 0.470073 -0.907213 0.474302 0.472818 0.488994 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 8.9299 0.5408 0.5424 0.4905 0.5226 0.5175 8.8995 0.5261 8.9097 0.4982 0.5276 0.4979 8.8632 0.5228 8.8947 0.5175 8.8500 0.5171 8.9306 0.5282 0.5286 8.9043 0.5394 0.5299 8.9072 0.5257 0.5272 0.5110 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 -0.9299 0.4592 0.4576 0.5095 0.4774 0.4825 -0.8995 0.4739 -0.9097 0.5018 0.4724 0.5021 -0.8632 0.4772 -0.8947 0.4825 -0.8500 0.4829 -0.9306 0.4718 0.4714 -0.9043 0.4606 0.4701 -0.9072 0.4743 0.4728 0.4890 1.6237 0.8099 0.8084 0.7665 0.7565 0.7515 1.6907 0.7997 1.6723 0.7733 0.7624 0.7746 1.7004 0.7567 1.7148 0.7528 1.7466 0.7512 1.6435 0.7987 0.8021 1.6474 0.7761 0.7980 1.6606 0.7602 0.8048 0.7850 1.6237 0.8099 0.8084 0.7665 0.7565 0.7515 1.6907 0.7997 1.6723 0.7733 0.7624 0.7746 1.7004 0.7567 1.7148 0.7528 1.7466 0.7512 1.6435 0.7987 0.8021 1.6474 0.7761 0.7980 1.6606 0.7602 0.8048 0.7850 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6887 0.7052 0.1858 0.1209 0.1015 0.5654 0.1982 0.7577 0.7509 0.6297 0.7597 0.1423 0.1675 0.5102 0.5334 0.2636 0.2386 0.7578 0.1718 0.7501 0.1147 0.6108 0.7506 0.1247 0.6718 0.6567 0.7672 0.6815 0.7594 0.6172 0 1 0 2 0 26 1 6 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 19 18 19 18 20 21 22 21 23 24 25 24 26 -0.010581782 -686.975629853186 0.99460 0.76696 1.76156 -0.19864 0.19237 -0.00628 1.08374 0.41340 1.49714 2.31183 5.87621 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:-2.7971,.9531,-.1514;-2.5804,.0156,-.317;-2.8268,1.0126,.8188;1.622,-.0026,.3169;4.7668,-.0498,-2.4941;-2.2715,1.6282,3.1823;-1.7709,-1.6306,-.4297;-1.076,-1.5217,-1.1242;1.0251,.5658,.9113;.3474,-.082,1.383;-2.232,-2.4513,-.6297;.4656,1.1704,.2832;4.4438,.4605,-1.7434;5.1691,.4332,-1.1108;2.4229,-.8828,-.6753;2.7868,-1.6655,-.2467;-2.5948,.8553,2.7075;-3.3409,.5355,3.2257;-.6481,-.9695,1.9543;-1.326,-.3698,2.3296;-1.0712,-1.3371,1.1447;.1366,-1.1539,-2.2598;-.0487,-.23,-2.4642;.9667,-1.1203,-1.746;-.3819,1.9626,-.6455;-.3795,2.8858,-.3707;-1.309,1.6391,-.4865;3.1925,-.3977,-1.0737; 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 606.3179032774 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 2.471e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.025 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:-2.7971,.9531,-.1514;-2.5804,.0156,-.317;-2.8268,1.0126,.8188;1.622,-.0026,.3169;4.7668,-.0498,-2.4941;-2.2715,1.6282,3.1823;-1.7709,-1.6306,-.4297;-1.076,-1.5217,-1.1242;1.0251,.5658,.9113;.3474,-.082,1.383;-2.232,-2.4513,-.6297;.4656,1.1704,.2832;4.4438,.4605,-1.7434;5.1691,.4332,-1.1108;2.4229,-.8828,-.6753;2.7868,-1.6655,-.2467;-2.5948,.8553,2.7075;-3.3409,.5355,3.2257;-.6481,-.9695,1.9543;-1.326,-.3698,2.3296;-1.0712,-1.3371,1.1447;.1366,-1.1539,-2.2598;-.0487,-.23,-2.4642;.9667,-1.1203,-1.746;-.3819,1.9626,-.6455;-.3795,2.8858,-.3707;-1.309,1.6391,-.4865;3.1925,-.3977,-1.0737; 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 1056.8690 GEPOL Surface-area 854.3037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04277320 606.31790328 -1293.36067647 -2141.39563894 848.03496247 -0.14281751 -1369.66741870 682.62464550 2.00647227 44.999890895884 44.999890895884 89.999781791768 -45.135615854308 -4.026753722421 -49.162369576730 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 -531.3744 -530.8579 -530.7810 -530.7317 -530.5317 -530.4042 -530.3973 -530.3092 -530.0895 -31.8836 -30.9094 -30.8286 -30.5590 -30.5381 -30.4417 -30.1279 -29.9839 -29.8040 -17.1405 -17.0255 -16.5371 -16.4472 -16.4044 -16.2986 -16.2457 -16.1350 -16.0188 -15.8304 -13.8786 -13.8159 -13.1034 -12.7462 -12.5825 -12.3559 -12.2369 -12.0025 -11.5579 -10.7732 -10.6457 -10.5053 -10.4439 -10.3414 -10.3061 -10.1760 -10.0197 2.7088 3.4249 3.8484 4.5025 4.6938 5.2738 6.1047 6.1316 6.1692 6.3752 7.4034 7.7257 8.4863 8.8823 9.1495 9.3045 9.7203 10.2047 10.2946 20.6007 21.1852 21.7032 22.7470 22.8296 23.0930 23.5309 23.8402 24.0183 24.3086 24.5150 24.7413 25.2678 25.4848 25.9586 26.4583 26.5031 27.1130 27.2071 27.4839 27.8299 27.8800 28.6163 29.0328 29.1798 29.5338 30.1747 30.6174 30.9968 31.4161 31.7300 31.8858 31.9453 32.2150 32.5265 32.8584 33.2995 33.6625 34.1645 34.9019 35.8023 36.7442 37.3954 37.8499 38.6869 39.1967 46.3079 46.7157 46.8207 47.2623 47.5471 47.8840 47.9538 47.9622 48.0216 48.0740 48.1245 48.1596 48.2025 48.2436 48.3128 48.3614 48.4383 48.5022 48.6055 48.7063 48.7897 48.9422 49.1574 49.5481 49.6690 50.4961 51.3427 52.0384 52.8926 53.0727 53.3159 53.7859 54.0328 54.3898 54.5041 64.9803 65.0826 67.5881 68.5518 68.9379 69.3798 69.6838 70.3613 72.2509 72.3512 73.1909 73.9450 74.0379 74.4177 75.2098 75.6975 75.8656 78.5059 79.1873 686.7584 687.4442 690.1651 690.5742 693.2191 695.3024 695.8076 696.0611 698.5595 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 -0.929841 0.459219 0.457553 0.509568 0.477390 0.482557 -0.899508 0.473961 -0.909749 0.501799 0.472434 0.502134 -0.863242 0.477229 -0.894716 0.482475 -0.850042 0.482874 -0.930586 0.471829 0.471329 -0.903928 0.460443 0.469957 -0.907244 0.474330 0.472783 0.488993 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 8.9298 0.5408 0.5424 0.4904 0.5226 0.5174 8.8995 0.5260 8.9097 0.4982 0.5276 0.4979 8.8632 0.5228 8.8947 0.5175 8.8500 0.5171 8.9306 0.5282 0.5287 8.9039 0.5396 0.5300 8.9072 0.5257 0.5272 0.5110 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 -0.9298 0.4592 0.4576 0.5096 0.4774 0.4826 -0.8995 0.4740 -0.9097 0.5018 0.4724 0.5021 -0.8632 0.4772 -0.8947 0.4825 -0.8500 0.4829 -0.9306 0.4718 0.4713 -0.9039 0.4604 0.4700 -0.9072 0.4743 0.4728 0.4890 1.6238 0.8099 0.8085 0.7664 0.7565 0.7515 1.6907 0.7997 1.6722 0.7734 0.7624 0.7745 1.7003 0.7567 1.7148 0.7528 1.7466 0.7512 1.6437 0.7987 0.8021 1.6477 0.7762 0.7981 1.6606 0.7602 0.8048 0.7850 1.6238 0.8099 0.8085 0.7664 0.7565 0.7515 1.6907 0.7997 1.6722 0.7734 0.7624 0.7745 1.7003 0.7567 1.7148 0.7528 1.7466 0.7512 1.6437 0.7987 0.8021 1.6477 0.7762 0.7981 1.6606 0.7602 0.8048 0.7850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6887 0.7053 0.1859 0.1210 0.1015 0.5653 0.1982 0.7577 0.7508 0.6297 0.7597 0.1422 0.1675 0.5103 0.5334 0.2635 0.2386 0.7577 0.1717 0.7501 0.1146 0.6108 0.7506 0.1247 0.6718 0.6568 0.7674 0.6818 0.7594 0.6172 0 1 0 2 0 26 1 6 2 16 3 8 3 14 4 12 5 16 6 7 6 10 6 20 7 21 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 23 14 27 16 17 16 19 18 19 18 20 21 22 21 23 24 25 24 26 -0.010580217 -686.975642615003 0.99395 0.76712 1.76107 -0.20339 0.19182 -0.01157 1.09324 0.41356 1.50680 2.31775 5.89124 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:-2.7971,.9531,-.1514;-2.5804,.0156,-.317;-2.8268,1.0126,.8188;1.622,-.0026,.3169;4.7668,-.0498,-2.4941;-2.2715,1.6282,3.1823;-1.7709,-1.6306,-.4297;-1.076,-1.5217,-1.1242;1.0251,.5658,.9113;.3474,-.082,1.383;-2.232,-2.4513,-.6297;.4656,1.1704,.2832;4.4438,.4605,-1.7434;5.1691,.4332,-1.1108;2.4229,-.8828,-.6753;2.7868,-1.6655,-.2467;-2.5948,.8553,2.7075;-3.3409,.5355,3.2257;-.6481,-.9695,1.9543;-1.326,-.3698,2.3296;-1.0712,-1.3371,1.1447;.1366,-1.1539,-2.2598;-.0487,-.23,-2.4642;.9667,-1.1203,-1.746;-.3819,1.9626,-.6455;-.3795,2.8858,-.3707;-1.309,1.6391,-.4865;3.1925,-.3977,-1.0737; 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 606.3179032774 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 2.471e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.024 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:-2.7971,.9531,-.1514;-2.5804,.0156,-.317;-2.8268,1.0126,.8188;1.622,-.0026,.3169;4.7668,-.0498,-2.4941;-2.2715,1.6282,3.1823;-1.7709,-1.6306,-.4297;-1.076,-1.5217,-1.1242;1.0251,.5658,.9113;.3474,-.082,1.383;-2.232,-2.4513,-.6297;.4656,1.1704,.2832;4.4438,.4605,-1.7434;5.1691,.4332,-1.1108;2.4229,-.8828,-.6753;2.7868,-1.6655,-.2467;-2.5948,.8553,2.7075;-3.3409,.5355,3.2257;-.6481,-.9695,1.9543;-1.326,-.3698,2.3296;-1.0712,-1.3371,1.1447;.1366,-1.1539,-2.2598;-.0487,-.23,-2.4642;.9667,-1.1203,-1.746;-.3819,1.9626,-.6455;-.3795,2.8858,-.3707;-1.309,1.6391,-.4865;3.1925,-.3977,-1.0737; 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 1056.8690 GEPOL Surface-area 854.3037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04278681 606.31790328 -1293.36069009 -2141.39561715 848.03492707 -0.14281577 -1369.66755673 682.62476992 2.00647210 44.999890920478 44.999890920478 89.999781840957 -45.135617877098 -4.026753233585 -49.162371110683 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 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46.8218 47.2624 47.5468 47.8836 47.9539 47.9618 48.0213 48.0735 48.1239 48.1590 48.2028 48.2433 48.3133 48.3613 48.4381 48.5022 48.6055 48.7072 48.7889 48.9424 49.1565 49.5476 49.6700 50.4959 51.3425 52.0383 52.8926 53.0721 53.3158 53.7862 54.0335 54.3898 54.5033 64.9801 65.0821 67.5901 68.5510 68.9376 69.3794 69.6836 70.3610 72.2504 72.3510 73.1915 73.9452 74.0381 74.4178 75.2092 75.6971 75.8654 78.5065 79.1880 686.7585 687.4429 690.1666 690.5731 693.2195 695.3035 695.8045 696.0595 698.5620 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 -0.929867 0.459233 0.457565 0.509555 0.477385 0.482564 -0.899476 0.473922 -0.909717 0.501786 0.472430 0.502163 -0.863253 0.477242 -0.894712 0.482482 -0.850056 0.482878 -0.930598 0.471853 0.471312 -0.903835 0.460415 0.469926 -0.907270 0.474323 0.472773 0.488978 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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