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:-2.3638,-1.1423,-.5545;-3.0879,-1.7603,-.7015;-2.7161,-.4591,.055;2.1868,1.1445,.8056;1.8405,-.9377,-1.1912;-.9754,-1.7459,.3671;-3.0262,.9027,1.1474;-3.7001,.7622,1.8214;1.3338,1.6641,.5674;.5754,1.2734,1.1804;-3.2972,1.7008,.6808;1.1291,1.3886,-.3974;2.1521,-1.6248,-.5835;1.3622,-1.8275,-.0463;3.3507,.1774,1.0332;4.1198,.5193,.5627;-.1881,-1.8741,.9399;-.3804,-2.6459,1.4832;-.384,.623,2.045;-1.2948,.851,1.7763;-.2903,-.3216,1.7876;-1.5348,.4821,-2.6022;-1.8864,-.1413,-1.9326;-1.5027,-.0264,-3.4198;.9653,.8297,-1.8137;1.399,1.395,-2.4625;.0247,.7256,-2.1231;3.0188,-.5667,.4708; 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 620.4476943601 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 2.482e-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 0.016 sec Total time needed 0.027 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:-2.3638,-1.1423,-.5545;-3.0879,-1.7603,-.7015;-2.7161,-.4591,.055;2.1868,1.1445,.8056;1.8405,-.9377,-1.1912;-.9754,-1.7459,.3671;-3.0262,.9027,1.1474;-3.7001,.7622,1.8214;1.3338,1.6641,.5674;.5754,1.2734,1.1804;-3.2972,1.7008,.6808;1.1291,1.3886,-.3974;2.1521,-1.6248,-.5835;1.3622,-1.8275,-.0463;3.3507,.1774,1.0332;4.1198,.5193,.5627;-.1881,-1.8741,.9399;-.3804,-2.6459,1.4832;-.384,.623,2.045;-1.2948,.851,1.7763;-.2903,-.3216,1.7876;-1.5348,.4821,-2.6022;-1.8864,-.1413,-1.9326;-1.5027,-.0264,-3.4198;.9653,.8297,-1.8137;1.399,1.395,-2.4625;.0247,.7256,-2.1231;3.0188,-.5667,.4708; 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 1989 GEPOL Volume 1049.4350 GEPOL Surface-area 832.7432 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04766662 620.44769436 -1307.49536098 -2169.14855174 861.65319076 -0.14464226 -1369.64625084 682.59858422 2.00651786 45.000005932516 45.000005932516 90.000011865032 -45.131061581412 -4.028090668555 -49.159152249967 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 -531.4326 -530.9867 -530.6754 -530.6057 -530.5628 -530.5149 -530.4669 -530.3008 -530.1179 -31.9232 -31.0143 -30.6975 -30.6203 -30.5191 -30.3965 -30.1601 -29.9673 -29.8643 -17.1981 -16.9422 -16.6209 -16.5230 -16.3638 -16.3453 -16.1898 -16.1199 -16.0040 -15.8759 -13.8740 -13.5734 -13.0748 -12.8903 -12.7286 -12.3906 -12.1837 -12.1248 -11.6770 -10.7437 -10.6353 -10.5242 -10.4366 -10.3652 -10.3126 -10.1767 -10.0109 2.6493 3.5601 4.1709 4.2406 4.8101 5.2840 5.8721 6.0742 6.1604 7.3500 7.6622 7.9810 8.5740 8.7142 8.9555 9.2153 9.3215 9.9698 10.3728 20.3926 21.1585 21.9238 22.3069 22.8617 23.3424 23.5597 23.8528 24.0421 24.2055 24.7608 25.1057 25.6587 25.7503 26.1829 26.4434 26.6972 26.7484 27.1290 27.6427 27.8153 28.2189 28.6686 29.5211 29.7384 29.8958 30.3523 30.6159 31.1069 31.2223 31.7651 31.9818 32.0641 32.2756 32.5312 33.3961 33.5094 33.7070 34.0790 34.6241 35.0305 36.1820 37.2972 37.8831 38.8819 39.3466 46.1464 46.5553 46.7898 47.2234 47.6646 47.8278 47.9077 47.9459 47.9806 48.0252 48.0860 48.1662 48.1835 48.2043 48.3311 48.3680 48.4919 48.5494 48.6393 48.6714 48.9462 49.0577 49.3919 49.5995 50.2775 50.9023 51.2948 52.1919 52.6243 53.0958 53.3965 53.6191 54.0582 54.2319 54.6005 64.9849 67.2628 68.0178 68.7916 68.9312 69.1875 69.5799 69.8749 72.0798 72.3250 72.9970 73.8451 74.0759 74.1292 74.3533 74.7327 75.9620 77.9028 78.7403 685.9069 688.5628 690.5920 691.5774 693.2686 694.9706 695.3064 695.9929 698.2487 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 -0.885353 0.478092 0.481997 0.497231 0.451861 0.476414 -0.847676 0.486702 -0.903302 0.507311 0.486462 0.505213 -0.922719 0.460728 -0.901522 0.472311 -0.887532 0.474638 -0.926914 0.472911 0.469667 -0.907352 0.469917 0.465600 -0.900757 0.477013 0.481510 0.467550 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 8.8854 0.5219 0.5180 0.5028 0.5481 0.5236 8.8477 0.5133 8.9033 0.4927 0.5135 0.4948 8.9227 0.5393 8.9015 0.5277 8.8875 0.5254 8.9269 0.5271 0.5303 8.9074 0.5301 0.5344 8.9008 0.5230 0.5185 0.5324 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 -0.8854 0.4781 0.4820 0.4972 0.4519 0.4764 -0.8477 0.4867 -0.9033 0.5073 0.4865 0.5052 -0.9227 0.4607 -0.9015 0.4723 -0.8875 0.4746 -0.9269 0.4729 0.4697 -0.9074 0.4699 0.4656 -0.9008 0.4770 0.4815 0.4676 1.7153 0.7570 0.7841 0.7809 0.8077 0.7927 1.7570 0.7476 1.6830 0.7662 0.7479 0.7716 1.6267 0.8082 1.6658 0.7620 1.7095 0.7600 1.6452 0.7962 0.8034 1.6456 0.8001 0.7680 1.6920 0.7574 0.7949 0.8085 1.7153 0.7570 0.7841 0.7809 0.8077 0.7927 1.7570 0.7476 1.6830 0.7662 0.7479 0.7716 1.6267 0.8082 1.6658 0.7620 1.7095 0.7600 1.6452 0.7962 0.8034 1.6456 0.8001 0.7680 1.6920 0.7574 0.7949 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7558 0.6516 0.1367 0.1357 0.1280 0.5522 0.2300 0.7276 0.6521 0.7471 0.7471 0.1151 0.5109 0.5566 0.2570 0.2101 0.6905 0.1689 0.1191 0.7623 0.6388 0.7584 0.1430 0.6798 0.6590 0.6643 0.7687 0.1843 0.7556 0.6086 0 1 0 2 0 5 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010792836 -686.976967947953 -3.40711 -0.26070 -3.66780 -0.62178 0.58883 -0.03295 -1.37423 0.30028 -1.07395 3.82194 9.71460 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:-2.3628,-1.1414,-.5543;-3.0871,-1.7589,-.7019;-2.7147,-.4582,.0555;2.187,1.1445,.8061;1.838,-.9372,-1.1932;-.9751,-1.7444,.3697;-3.0247,.9029,1.1487;-3.7017,.7608,1.8192;1.3335,1.6644,.5683;.5756,1.2727,1.1811;-3.2937,1.7026,.6833;1.1277,1.3895,-.3965;2.1502,-1.6236,-.585;1.3594,-1.8271,-.0496;3.3509,.1776,1.0321;4.118,.5199,.5597;-.187,-1.8742,.9409;-.3804,-2.6463,1.4826;-.3849,.6223,2.0451;-1.2965,.8506,1.7776;-.2919,-.3222,1.7869;-1.5337,.4807,-2.6041;-1.887,-.1393,-1.932;-1.4961,-.0328,-3.4174;.9656,.831,-1.8135;1.3985,1.3973,-2.4616;.0259,.7224,-2.1243;3.0174,-.5676,.472; 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 620.5133690762 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 2.482e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.115 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:-2.3628,-1.1414,-.5543;-3.0871,-1.7589,-.7019;-2.7147,-.4582,.0555;2.187,1.1445,.8061;1.838,-.9372,-1.1932;-.9751,-1.7444,.3697;-3.0247,.9029,1.1487;-3.7017,.7608,1.8192;1.3335,1.6644,.5683;.5756,1.2727,1.1811;-3.2937,1.7026,.6833;1.1277,1.3895,-.3965;2.1502,-1.6236,-.585;1.3594,-1.8271,-.0496;3.3509,.1776,1.0321;4.118,.5199,.5597;-.187,-1.8742,.9409;-.3804,-2.6463,1.4826;-.3849,.6223,2.0451;-1.2965,.8506,1.7776;-.2919,-.3222,1.7869;-1.5337,.4807,-2.6041;-1.887,-.1393,-1.932;-1.4961,-.0328,-3.4174;.9656,.831,-1.8135;1.3985,1.3973,-2.4616;.0259,.7224,-2.1243;3.0174,-.5676,.472; 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 1994 GEPOL Volume 1049.1846 GEPOL Surface-area 832.4947 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04767718 620.51336908 -1307.56104626 -2169.26988493 861.70883867 -0.14476820 -1369.64934518 682.60166800 2.00651333 45.000005224469 45.000005224469 90.000010448939 -45.131536173927 -4.028153764386 -49.159689938313 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 -531.4328 -530.9929 -530.6738 -530.6019 -530.5634 -530.5137 -530.4616 -530.3004 -530.1163 -31.9214 -31.0174 -30.7002 -30.6225 -30.5199 -30.3971 -30.1602 -29.9698 -29.8656 -17.1959 -16.9410 -16.6218 -16.5254 -16.3648 -16.3464 -16.1958 -16.1193 -16.0064 -15.8729 -13.8738 -13.5768 -13.0757 -12.8938 -12.7281 -12.3899 -12.1836 -12.1255 -11.6786 -10.7460 -10.6336 -10.5228 -10.4360 -10.3647 -10.3146 -10.1796 -10.0097 2.6499 3.5608 4.1746 4.2418 4.8135 5.2896 5.8746 6.0728 6.1640 7.3513 7.6637 7.9838 8.5741 8.7141 8.9634 9.2167 9.3206 9.9679 10.3718 20.3963 21.1552 21.9250 22.3103 22.8602 23.3399 23.5599 23.8527 24.0392 24.2064 24.7579 25.1084 25.6646 25.7442 26.1826 26.4457 26.7022 26.7489 27.1384 27.6485 27.8175 28.2212 28.6700 29.5285 29.7402 29.9003 30.3552 30.6266 31.1097 31.2248 31.7745 31.9835 32.0629 32.2806 32.5308 33.4003 33.5177 33.7020 34.0810 34.6350 35.0297 36.1936 37.2976 37.8845 38.8816 39.3522 46.1489 46.5595 46.7894 47.2234 47.6637 47.8260 47.9073 47.9440 47.9804 48.0228 48.0827 48.1607 48.1824 48.2034 48.3310 48.3674 48.4913 48.5475 48.6407 48.6738 48.9445 49.0595 49.3898 49.5991 50.2828 50.8996 51.2912 52.1913 52.6252 53.0902 53.3925 53.6156 54.0588 54.2313 54.5992 64.9840 67.2692 68.0234 68.8133 68.9427 69.2040 69.5876 69.8884 72.0774 72.3208 73.0113 73.8625 74.0755 74.1267 74.3508 74.7471 75.9628 77.8904 78.7310 685.9076 688.5670 690.5994 691.5817 693.2734 694.9688 695.3099 696.0067 698.2474 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 -0.885352 0.478091 0.482049 0.497274 0.451816 0.476418 -0.847647 0.486774 -0.903264 0.507246 0.486536 0.505194 -0.922826 0.460720 -0.901453 0.472350 -0.887474 0.474661 -0.927184 0.472973 0.469599 -0.907302 0.469901 0.465583 -0.900756 0.477012 0.481439 0.467621 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 8.8854 0.5219 0.5180 0.5027 0.5482 0.5236 8.8476 0.5132 8.9033 0.4928 0.5135 0.4948 8.9228 0.5393 8.9015 0.5276 8.8875 0.5253 8.9272 0.5270 0.5304 8.9073 0.5301 0.5344 8.9008 0.5230 0.5186 0.5324 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 -0.8854 0.4781 0.4820 0.4973 0.4518 0.4764 -0.8476 0.4868 -0.9033 0.5072 0.4865 0.5052 -0.9228 0.4607 -0.9015 0.4724 -0.8875 0.4747 -0.9272 0.4730 0.4696 -0.9073 0.4699 0.4656 -0.9008 0.4770 0.4814 0.4676 1.7153 0.7570 0.7841 0.7808 0.8078 0.7927 1.7572 0.7476 1.6831 0.7663 0.7478 0.7716 1.6266 0.8082 1.6660 0.7620 1.7096 0.7600 1.6448 0.7962 0.8034 1.6458 0.8002 0.7680 1.6920 0.7574 0.7951 0.8084 1.7153 0.7570 0.7841 0.7808 0.8078 0.7927 1.7572 0.7476 1.6831 0.7663 0.7478 0.7716 1.6266 0.8082 1.6660 0.7620 1.7096 0.7600 1.6448 0.7962 0.8034 1.6458 0.8002 0.7680 1.6920 0.7574 0.7951 0.8084 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7558 0.6516 0.1367 0.1357 0.1280 0.5520 0.2301 0.7276 0.6521 0.7470 0.7470 0.1154 0.5110 0.5567 0.2570 0.2100 0.6904 0.1687 0.1191 0.7622 0.6389 0.7584 0.1431 0.6794 0.6589 0.6643 0.7687 0.1845 0.7556 0.6085 0 1 0 2 0 5 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010796082 -686.976954834442 -3.41218 -0.26058 -3.67275 -0.62633 0.58877 -0.03756 -1.37232 0.30071 -1.07161 3.82608 9.72512 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5588;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; 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 620.6996788487 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 2.482e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.044 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5588;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; 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 1993 GEPOL Volume 1048.7306 GEPOL Surface-area 831.9903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04776764 620.69967885 -1307.74744649 -2169.62834611 861.88089962 -0.14499496 -1369.65274297 682.60497533 2.00650858 45.000002719152 45.000002719152 90.000005438303 -45.131978988672 -4.028281999287 -49.160260987959 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 -531.4340 -530.9978 -530.6741 -530.6011 -530.5666 -530.5177 -530.4526 -530.2986 -530.1130 -31.9204 -31.0218 -30.7040 -30.6247 -30.5224 -30.3982 -30.1579 -29.9707 -29.8660 -17.1928 -16.9398 -16.6226 -16.5279 -16.3655 -16.3492 -16.2056 -16.1182 -16.0090 -15.8680 -13.8732 -13.5832 -13.0772 -12.8978 -12.7262 -12.3897 -12.1854 -12.1248 -11.6802 -10.7486 -10.6336 -10.5246 -10.4366 -10.3624 -10.3145 -10.1785 -10.0102 2.6516 3.5619 4.1785 4.2428 4.8165 5.2949 5.8826 6.0707 6.1692 7.3541 7.6677 7.9946 8.5746 8.7208 8.9801 9.2171 9.3218 9.9682 10.3711 20.3946 21.1561 21.9297 22.3062 22.8557 23.3336 23.5623 23.8522 24.0365 24.2085 24.7569 25.1096 25.6719 25.7410 26.1864 26.4456 26.7056 26.7529 27.1440 27.6541 27.8292 28.2191 28.6749 29.5384 29.7474 29.9131 30.3553 30.6321 31.1123 31.2331 31.7829 31.9946 32.0586 32.2839 32.5380 33.4075 33.5242 33.7018 34.0800 34.6426 35.0317 36.1924 37.3131 37.8937 38.8809 39.3585 46.1544 46.5621 46.7891 47.2235 47.6646 47.8247 47.9053 47.9425 47.9797 48.0199 48.0773 48.1547 48.1826 48.1985 48.3293 48.3710 48.4962 48.5459 48.6396 48.6755 48.9479 49.0585 49.3930 49.6000 50.2796 50.8928 51.2864 52.1928 52.6263 53.0864 53.3887 53.6193 54.0632 54.2295 54.6046 64.9832 67.2911 68.0399 68.8323 68.9608 69.2291 69.6102 69.9122 72.0701 72.3090 73.0094 73.8528 74.0714 74.1600 74.3787 74.7825 75.9730 77.8728 78.7160 685.9124 688.5739 690.6115 691.5932 693.2902 694.9827 695.3189 696.0272 698.2455 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 -0.885387 0.478125 0.482123 0.497365 0.451771 0.476463 -0.847523 0.486918 -0.903224 0.507104 0.486675 0.505157 -0.923060 0.460630 -0.901340 0.472503 -0.887354 0.474731 -0.927747 0.473071 0.469539 -0.907343 0.469966 0.465546 -0.900809 0.477045 0.481432 0.467622 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 8.8854 0.5219 0.5179 0.5026 0.5482 0.5235 8.8475 0.5131 8.9032 0.4929 0.5133 0.4948 8.9231 0.5394 8.9013 0.5275 8.8874 0.5253 8.9277 0.5269 0.5305 8.9073 0.5300 0.5345 8.9008 0.5230 0.5186 0.5324 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 -0.8854 0.4781 0.4821 0.4974 0.4518 0.4765 -0.8475 0.4869 -0.9032 0.5071 0.4867 0.5052 -0.9231 0.4606 -0.9013 0.4725 -0.8874 0.4747 -0.9277 0.4731 0.4695 -0.9073 0.4700 0.4655 -0.9008 0.4770 0.4814 0.4676 1.7153 0.7570 0.7840 0.7805 0.8080 0.7926 1.7577 0.7474 1.6831 0.7665 0.7476 0.7716 1.6263 0.8082 1.6661 0.7618 1.7100 0.7599 1.6442 0.7962 0.8034 1.6459 0.8002 0.7680 1.6920 0.7574 0.7951 0.8085 1.7153 0.7570 0.7840 0.7805 0.8080 0.7926 1.7577 0.7474 1.6831 0.7665 0.7476 0.7716 1.6263 0.8082 1.6661 0.7618 1.7100 0.7599 1.6442 0.7962 0.8034 1.6459 0.8002 0.7680 1.6920 0.7574 0.7951 0.8085 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7557 0.6515 0.1366 0.1359 0.1279 0.5515 0.2304 0.7273 0.6521 0.7469 0.7469 0.1161 0.5112 0.5570 0.2570 0.2097 0.6904 0.1688 0.1193 0.7620 0.6389 0.7583 0.1432 0.6787 0.6589 0.6640 0.7687 0.1848 0.7555 0.6083 0 1 0 2 0 5 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010804034 -686.976964993159 -3.40618 -0.26056 -3.66674 -0.62020 0.58963 -0.03057 -1.36862 0.30222 -1.06640 3.81878 9.70657 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5588;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; 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 620.6996788487 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 2.482e-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 0.088 sec Total time needed 0.094 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:-2.3615,-1.1395,-.5533;-3.0862,-1.7561,-.7015;-2.7128,-.4553,.0556;2.1865,1.143,.808;1.8318,-.9348,-1.1947;-.9735,-1.7437,.3704;-3.0222,.9038,1.151;-3.7027,.7596,1.8175;1.3332,1.6645,.5704;.5746,1.2716,1.1813;-3.2885,1.7057,.6879;1.1272,1.392,-.3949;2.1449,-1.6239,-.5897;1.3555,-1.8249,-.0514;3.3492,.1753,1.0288;4.1149,.5226,.5588;-.1867,-1.8732,.9431;-.3817,-2.6465,1.4822;-.3871,.6218,2.0457;-1.2997,.8485,1.7783;-.293,-.3229,1.788;-1.5308,.4755,-2.6065;-1.8823,-.1438,-1.9329;-1.4845,-.0421,-3.416;.9657,.8329,-1.8127;1.3979,1.4001,-2.4602;.026,.7227,-2.1224;3.0161,-.5669,.4647; 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 1993 GEPOL Volume 1048.7306 GEPOL Surface-area 831.9903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04775790 620.69967885 -1307.74743675 -2169.62789263 861.88045589 -0.14499589 -1369.65214972 682.60439182 2.00650943 45.000002719422 45.000002719422 90.000005438843 -45.131961734529 -4.028281828715 -49.160243563244 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 -531.4345 -530.9972 -530.6728 -530.5991 -530.5646 -530.5152 -530.4558 -530.2970 -530.1143 -31.9205 -31.0218 -30.7034 -30.6242 -30.5220 -30.3978 -30.1579 -29.9701 -29.8658 -17.1927 -16.9399 -16.6224 -16.5279 -16.3652 -16.3487 -16.2050 -16.1181 -16.0086 -15.8681 -13.8730 -13.5830 -13.0767 -12.8976 -12.7256 -12.3895 -12.1852 -12.1246 -11.6799 -10.7486 -10.6331 -10.5240 -10.4361 -10.3625 -10.3141 -10.1777 -10.0102 2.6518 3.5621 4.1789 4.2430 4.8169 5.2953 5.8825 6.0706 6.1694 7.3542 7.6680 7.9946 8.5749 8.7210 8.9799 9.2173 9.3220 9.9684 10.3711 20.3947 21.1562 21.9296 22.3063 22.8557 23.3336 23.5626 23.8524 24.0366 24.2088 24.7573 25.1100 25.6721 25.7410 26.1867 26.4456 26.7060 26.7530 27.1443 27.6544 27.8293 28.2193 28.6749 29.5384 29.7475 29.9134 30.3556 30.6324 31.1125 31.2332 31.7833 31.9948 32.0591 32.2842 32.5383 33.4081 33.5246 33.7021 34.0804 34.6431 35.0316 36.1926 37.3129 37.8937 38.8809 39.3586 46.1546 46.5624 46.7890 47.2238 47.6644 47.8248 47.9056 47.9428 47.9800 48.0201 48.0776 48.1552 48.1830 48.1992 48.3296 48.3709 48.4964 48.5466 48.6401 48.6757 48.9481 49.0588 49.3931 49.5999 50.2798 50.8929 51.2867 52.1930 52.6265 53.0869 53.3891 53.6196 54.0634 54.2296 54.6048 64.9831 67.2912 68.0404 68.8326 68.9613 69.2293 69.6107 69.9124 72.0700 72.3092 73.0099 73.8530 74.0718 74.1605 74.3788 74.7822 75.9740 77.8731 78.7158 685.9130 688.5748 690.6125 691.5938 693.2908 694.9831 695.3203 696.0266 698.2452 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 -0.885372 0.478117 0.482122 0.497365 0.451772 0.476450 -0.847515 0.486922 -0.903240 0.507102 0.486680 0.505153 -0.923097 0.460638 -0.901305 0.472514 -0.887317 0.474724 -0.927816 0.473096 0.469549 -0.907331 0.469966 0.465539 -0.900794 0.477035 0.481434 0.467608 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 8.8854 0.5219 0.5179 0.5026 0.5482 0.5235 8.8475 0.5131 8.9032 0.4929 0.5133 0.4948 8.9231 0.5394 8.9013 0.5275 8.8873 0.5253 8.9278 0.5269 0.5305 8.9073 0.5300 0.5345 8.9008 0.5230 0.5186 0.5324 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 -0.8854 0.4781 0.4821 0.4974 0.4518 0.4765 -0.8475 0.4869 -0.9032 0.5071 0.4867 0.5052 -0.9231 0.4606 -0.9013 0.4725 -0.8873 0.4747 -0.9278 0.4731 0.4695 -0.9073 0.4700 0.4655 -0.9008 0.4770 0.4814 0.4676 1.7153 0.7570 0.7840 0.7805 0.8080 0.7926 1.7578 0.7474 1.6831 0.7665 0.7476 0.7716 1.6263 0.8082 1.6662 0.7618 1.7100 0.7599 1.6441 0.7962 0.8034 1.6459 0.8002 0.7680 1.6921 0.7574 0.7951 0.8085 1.7153 0.7570 0.7840 0.7805 0.8080 0.7926 1.7578 0.7474 1.6831 0.7665 0.7476 0.7716 1.6263 0.8082 1.6662 0.7618 1.7100 0.7599 1.6441 0.7962 0.8034 1.6459 0.8002 0.7680 1.6921 0.7574 0.7951 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7557 0.6515 0.1366 0.1359 0.1279 0.5514 0.2304 0.7272 0.6522 0.7469 0.7469 0.1162 0.5112 0.5570 0.2570 0.2097 0.6904 0.1688 0.1193 0.7620 0.6389 0.7583 0.1433 0.6786 0.6588 0.6640 0.7687 0.1848 0.7555 0.6083 0 1 0 2 0 5 0 22 2 6 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010804034 -686.976955247841 -3.40618 -0.26062 -3.66680 -0.62020 0.58963 -0.03057 -1.36862 0.30215 -1.06647 3.81886 9.70676