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:-2.6689,.9933,-3.1341;-2.214,1.5704,-3.757;-3.2041,1.5911,-2.5956;1.2503,1.3137,.1808;-.9131,-1.2129,-.3554;.8957,-1.9682,.8207;-1.3302,-.8236,2.7951;-1.2163,-1.2519,1.9138;.3384,1.7714,.1124;-.119,1.7465,1.0556;-2.2725,-.9092,3.0014;-.1962,1.1745,-.5256;-.8224,-1.8921,.3491;-1.2734,-2.6808,.0317;2.5138,.4544,.0935;2.305,-.4152,.5295;1.8187,-1.8766,1.1358;1.7362,-1.7527,2.0865;-.7793,1.7121,2.3371;-.9989,.7576,2.5351;-.14,1.9758,3.0114;1.6437,-.5185,-2.544;1.7247,-1.4784,-2.4771;2.1403,-.1827,-1.7802;-.7622,.1105,-1.4688;-1.4588,.4202,-2.0999;.0384,-.1404,-1.99;3.2883,.8095,.543; 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 610.9633302722 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.390e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6689,.9933,-3.1341;-2.214,1.5704,-3.757;-3.2041,1.5911,-2.5956;1.2503,1.3137,.1808;-.9131,-1.2129,-.3554;.8957,-1.9682,.8207;-1.3302,-.8236,2.7951;-1.2163,-1.2519,1.9138;.3384,1.7714,.1124;-.119,1.7465,1.0556;-2.2725,-.9092,3.0014;-.1962,1.1745,-.5256;-.8224,-1.8921,.3491;-1.2734,-2.6808,.0317;2.5138,.4544,.0935;2.305,-.4152,.5295;1.8187,-1.8766,1.1358;1.7362,-1.7527,2.0865;-.7793,1.7121,2.3371;-.9989,.7576,2.5351;-.14,1.9758,3.0114;1.6437,-.5185,-2.544;1.7247,-1.4784,-2.4771;2.1403,-.1827,-1.7802;-.7622,.1105,-1.4688;-1.4588,.4202,-2.0999;.0384,-.1404,-1.99;3.2883,.8095,.543; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2024 GEPOL Volume 1055.1608 GEPOL Surface-area 852.4102 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04193708 610.96333027 -1298.00526735 -2149.89618223 851.89091488 -0.14250561 -1369.63740692 682.59546984 2.00651406 44.999993718991 44.999993718991 89.999987437982 -45.133513581772 -4.027816533481 -49.161330115253 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 -531.4308 -530.6853 -530.6524 -530.5693 -530.5673 -530.4963 -530.4553 -530.3232 -530.3019 -31.9326 -30.7995 -30.6943 -30.6577 -30.4731 -30.4048 -30.0680 -29.9439 -29.8988 -17.3370 -17.0346 -16.6126 -16.4758 -16.3446 -16.2906 -16.2354 -16.1231 -16.0106 -15.9819 -13.8001 -13.4391 -13.0173 -12.8578 -12.6493 -12.4046 -12.1803 -12.0184 -11.6303 -10.6686 -10.5462 -10.4742 -10.4268 -10.3241 -10.2800 -10.2108 -10.1734 2.6836 3.7297 3.9350 4.3753 4.7248 5.0581 5.2642 6.0910 6.1535 7.2993 7.4151 7.8409 8.2023 9.1665 9.2927 9.3908 9.6313 10.0228 10.5245 20.3301 21.4634 22.2587 22.7156 22.9358 23.1205 23.3909 23.6722 23.8536 24.5104 24.7363 24.8772 25.5348 25.6282 25.9550 26.1489 26.6762 26.7836 26.9340 27.3344 27.4948 27.9376 28.0309 28.6247 29.1909 29.6062 30.3224 30.8806 31.2714 31.5755 31.6592 31.8047 32.1082 32.3101 32.6350 32.9652 33.2219 33.6590 34.1018 34.2172 34.8816 36.6844 36.8119 37.7075 38.4513 39.5474 46.6037 46.7892 47.0413 47.2065 47.6942 47.7606 47.8966 47.9870 48.0825 48.1363 48.1590 48.2006 48.2361 48.2756 48.3732 48.4105 48.4417 48.5480 48.5824 48.6583 48.7496 48.8208 49.0411 49.5057 49.7704 50.0804 50.8496 51.6313 52.3821 52.7346 53.4533 53.5942 53.7462 54.4617 54.8215 64.8793 66.0628 67.9583 68.4118 69.1204 69.6572 69.8477 71.4981 72.2669 72.5636 72.9919 73.4475 73.7088 74.9136 75.5534 75.8813 76.1059 78.0850 78.9128 687.2124 687.7476 690.0804 691.2523 692.5341 695.3838 695.6879 696.4870 698.2608 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 -0.864386 0.475686 0.475999 0.505129 0.483302 0.470101 -0.910795 0.472772 -0.906570 0.510226 0.465766 0.506885 -0.893136 0.476958 -0.900129 0.481162 -0.905325 0.464908 -0.908703 0.478927 0.475220 -0.888074 0.467744 0.463669 -0.935538 0.482855 0.475146 0.480202 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 8.8644 0.5243 0.5240 0.4949 0.5167 0.5299 8.9108 0.5272 8.9066 0.4898 0.5342 0.4931 8.8931 0.5230 8.9001 0.5188 8.9053 0.5351 8.9087 0.5211 0.5248 8.8881 0.5323 0.5363 8.9355 0.5171 0.5249 0.5198 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 -0.8644 0.4757 0.4760 0.5051 0.4833 0.4701 -0.9108 0.4728 -0.9066 0.5102 0.4658 0.5069 -0.8931 0.4770 -0.9001 0.4812 -0.9053 0.4649 -0.9087 0.4789 0.4752 -0.8881 0.4677 0.4637 -0.9355 0.4829 0.4751 0.4802 1.6972 0.7582 0.7578 0.7712 0.7863 0.8009 1.6422 0.7978 1.6776 0.7640 0.7681 0.7684 1.7040 0.7584 1.6958 0.7932 1.6484 0.7688 1.6595 0.7976 0.7592 1.6631 0.7661 0.7970 1.6725 0.7950 0.7969 0.7558 1.6972 0.7582 0.7578 0.7712 0.7863 0.8009 1.6422 0.7978 1.6776 0.7640 0.7681 0.7684 1.7040 0.7584 1.6958 0.7932 1.6484 0.7688 1.6595 0.7976 0.7592 1.6631 0.7661 0.7970 1.6725 0.7950 0.7969 0.7558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7588 0.7589 0.1672 0.5562 0.2128 0.6414 0.1399 0.1309 0.6686 0.6566 0.7681 0.1856 0.1370 0.5084 0.5523 0.2540 0.2163 0.7560 0.6080 0.7526 0.1807 0.7683 0.6105 0.7588 0.7671 0.7119 0.1595 0.6245 0.6341 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010510315 -686.974755312167 -0.43469 -0.04666 -0.48135 -0.40319 0.62273 0.21954 0.67218 -0.10052 0.57166 0.77890 1.97982 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:-2.6673,.9936,-3.1309;-2.2197,1.5712,-3.7583;-3.2037,1.5907,-2.5981;1.2525,1.3144,.1792;-.9106,-1.2115,-.3531;.8961,-1.9671,.8238;-1.3366,-.8249,2.7975;-1.2172,-1.2509,1.9199;.3391,1.7699,.1144;-.1205,1.7336,1.0562;-2.277,-.9039,2.9894;-.1916,1.1765,-.5308;-.8225,-1.8898,.353;-1.2713,-2.6791,.0336;2.515,.4534,.0906;2.3058,-.4161,.5279;1.8191,-1.8761,1.1389;1.7355,-1.7502,2.0896;-.7803,1.7081,2.3384;-.9993,.7561,2.5429;-.1411,1.9746,3.0091;1.6461,-.5157,-2.5494;1.7193,-1.4735,-2.4791;2.1422,-.1825,-1.7854;-.7598,.1088,-1.4668;-1.4571,.4183,-2.0969;.0397,-.1391,-1.9905;3.2893,.8092,.5399; 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 611.0093500613 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 2.386e-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 0.018 sec Total time needed 0.034 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:-2.6673,.9936,-3.1309;-2.2197,1.5712,-3.7583;-3.2037,1.5907,-2.5981;1.2525,1.3144,.1792;-.9106,-1.2115,-.3531;.8961,-1.9671,.8238;-1.3366,-.8249,2.7975;-1.2172,-1.2509,1.9199;.3391,1.7699,.1144;-.1205,1.7336,1.0562;-2.277,-.9039,2.9894;-.1916,1.1765,-.5308;-.8225,-1.8898,.353;-1.2713,-2.6791,.0336;2.515,.4534,.0906;2.3058,-.4161,.5279;1.8191,-1.8761,1.1389;1.7355,-1.7502,2.0896;-.7803,1.7081,2.3384;-.9993,.7561,2.5429;-.1411,1.9746,3.0091;1.6461,-.5157,-2.5494;1.7193,-1.4735,-2.4791;2.1422,-.1825,-1.7854;-.7598,.1088,-1.4668;-1.4571,.4183,-2.0969;.0397,-.1391,-1.9905;3.2893,.8092,.5399; 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 2026 GEPOL Volume 1054.6335 GEPOL Surface-area 852.0445 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04194725 611.00935006 -1298.05129732 -2149.94627658 851.89497926 -0.14258318 -1369.66408232 682.62213506 2.00647476 44.999986559520 44.999986559520 89.999973119039 -45.137380868376 -4.028088126852 -49.165468995228 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 -530.6699 -530.6539 -530.5645 -530.5602 -530.5033 -530.4403 -530.3249 -530.2609 -31.9329 -30.8092 -30.6960 -30.6769 -30.4844 -30.4188 -30.0795 -29.9594 -29.9209 -17.3396 -17.0289 -16.6103 -16.4735 -16.3535 -16.2987 -16.2400 -16.1378 -16.0191 -15.9951 -13.8032 -13.4477 -13.0223 -12.8673 -12.6553 -12.4080 -12.1861 -12.0285 -11.6335 -10.6723 -10.5473 -10.4781 -10.4252 -10.3273 -10.2820 -10.2110 -10.1772 2.6898 3.7442 3.9520 4.3857 4.7319 5.0789 5.2861 6.0969 6.1720 7.3036 7.4249 7.8494 8.2233 9.1709 9.2877 9.4007 9.6514 10.0168 10.5311 20.3350 21.4792 22.2309 22.7201 22.9270 23.1224 23.3841 23.6935 23.8596 24.5228 24.7365 24.8794 25.5326 25.6347 25.9687 26.1659 26.7300 26.8448 26.9348 27.3567 27.5076 27.9235 28.0492 28.6264 29.1936 29.6082 30.3393 30.8996 31.2697 31.5851 31.6839 31.8148 32.1364 32.3202 32.6280 32.9901 33.2273 33.6721 34.1049 34.2314 34.9187 36.6579 36.8235 37.7182 38.4490 39.5617 46.6105 46.7865 47.0484 47.2176 47.6833 47.7541 47.8873 47.9829 48.0770 48.1275 48.1553 48.2015 48.2314 48.2675 48.3586 48.4085 48.4376 48.5441 48.5846 48.6511 48.7449 48.8085 49.0332 49.5053 49.7748 50.0764 50.8364 51.6178 52.3851 52.7337 53.4605 53.5888 53.7241 54.4925 54.8376 64.9401 66.1093 67.9445 68.4909 69.2283 69.7066 69.8610 71.5047 72.3114 72.6223 73.0052 73.4673 73.8170 74.9692 75.5570 75.8835 76.1509 78.0638 78.8746 687.2346 687.7682 690.0988 691.2817 692.5397 695.3876 695.6966 696.4955 698.2652 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 -0.864197 0.475525 0.475732 0.505099 0.483335 0.470027 -0.910142 0.472557 -0.906576 0.510108 0.465480 0.506868 -0.893517 0.476733 -0.900132 0.481057 -0.905284 0.464916 -0.908390 0.479050 0.475157 -0.887853 0.467576 0.463536 -0.935027 0.483066 0.475132 0.480165 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 8.8642 0.5245 0.5243 0.4949 0.5167 0.5300 8.9101 0.5274 8.9066 0.4899 0.5345 0.4931 8.8935 0.5233 8.9001 0.5189 8.9053 0.5351 8.9084 0.5210 0.5248 8.8879 0.5324 0.5365 8.9350 0.5169 0.5249 0.5198 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 -0.8642 0.4755 0.4757 0.5051 0.4833 0.4700 -0.9101 0.4726 -0.9066 0.5101 0.4655 0.5069 -0.8935 0.4767 -0.9001 0.4811 -0.9053 0.4649 -0.9084 0.4790 0.4752 -0.8879 0.4676 0.4635 -0.9350 0.4831 0.4751 0.4802 1.6974 0.7583 0.7579 0.7712 0.7862 0.8009 1.6429 0.7983 1.6775 0.7639 0.7682 0.7684 1.7033 0.7586 1.6958 0.7933 1.6485 0.7688 1.6599 0.7975 0.7592 1.6634 0.7661 0.7972 1.6735 0.7948 0.7969 0.7558 1.6974 0.7583 0.7579 0.7712 0.7862 0.8009 1.6429 0.7983 1.6775 0.7639 0.7682 0.7684 1.7033 0.7586 1.6958 0.7933 1.6485 0.7688 1.6599 0.7975 0.7592 1.6634 0.7661 0.7972 1.6735 0.7948 0.7969 0.7558 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7592 0.7591 0.1667 0.5563 0.2129 0.6412 0.1401 0.1310 0.6685 0.6579 0.7685 0.1851 0.1364 0.5084 0.5521 0.2539 0.2167 0.7562 0.6081 0.7526 0.1807 0.7684 0.6110 0.7589 0.7673 0.7123 0.1593 0.6247 0.6344 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010511063 -686.974834895862 -0.43753 -0.04804 -0.48557 -0.39340 0.62479 0.23139 0.64775 -0.09975 0.54800 0.76787 1.95177 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:-2.6667,.9932,-3.1285;-2.2256,1.5713,-3.76;-3.2043,1.5902,-2.5988;1.252,1.3083,.1827;-.9083,-1.2097,-.3509;.8967,-1.9657,.8282;-1.3444,-.8268,2.8026;-1.2183,-1.2507,1.9273;.3405,1.7669,.114;-.1197,1.7427,1.0559;-2.2864,-.8976,2.9796;-.1929,1.1678,-.5241;-.8214,-1.888,.3555;-1.2682,-2.6776,.0341;2.5169,.4512,.0868;2.3087,-.418,.5258;1.8198,-1.8749,1.1432;1.7352,-1.7459,2.0936;-.7792,1.7041,2.3391;-1.0015,.7539,2.5443;-.1405,1.9691,3.0098;1.649,-.5121,-2.5572;1.7149,-1.4692,-2.4835;2.145,-.1807,-1.793;-.7568,.1062,-1.4674;-1.4532,.4191,-2.0964;.0421,-.1381,-1.9929;3.2908,.8088,.5352; 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 610.8898262951 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 2.395e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.088 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:-2.6667,.9932,-3.1285;-2.2256,1.5713,-3.76;-3.2043,1.5902,-2.5988;1.252,1.3083,.1827;-.9083,-1.2097,-.3509;.8967,-1.9657,.8282;-1.3444,-.8268,2.8026;-1.2183,-1.2507,1.9273;.3405,1.7669,.114;-.1197,1.7427,1.0559;-2.2864,-.8976,2.9796;-.1929,1.1678,-.5241;-.8214,-1.888,.3555;-1.2682,-2.6776,.0341;2.5169,.4512,.0868;2.3087,-.418,.5258;1.8198,-1.8749,1.1432;1.7352,-1.7459,2.0936;-.7792,1.7041,2.3391;-1.0015,.7539,2.5443;-.1405,1.9691,3.0098;1.649,-.5121,-2.5572;1.7149,-1.4692,-2.4835;2.145,-.1807,-1.793;-.7568,.1062,-1.4674;-1.4532,.4191,-2.0964;.0421,-.1381,-1.9929;3.2908,.8088,.5352; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2024 GEPOL Volume 1054.6252 GEPOL Surface-area 852.0566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04191625 610.88982630 -1297.93174255 -2149.68970740 851.75796485 -0.14272751 -1369.67910463 682.63718838 2.00645252 44.999994578698 44.999994578698 89.999989157395 -45.139199118366 -4.028147756300 -49.167346874666 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 -531.4338 -530.6704 -530.6544 -530.5589 -530.5580 -530.5082 -530.4409 -530.3248 -530.2651 -31.9336 -30.8143 -30.6964 -30.6863 -30.4905 -30.4253 -30.0886 -29.9688 -29.9321 -17.3432 -17.0278 -16.6049 -16.4710 -16.3576 -16.2994 -16.2391 -16.1448 -16.0252 -15.9993 -13.8065 -13.4541 -13.0259 -12.8746 -12.6601 -12.4088 -12.1878 -12.0429 -11.6391 -10.6743 -10.5480 -10.4798 -10.4231 -10.3275 -10.2853 -10.2111 -10.1854 2.6912 3.7488 3.9567 4.3897 4.7332 5.0861 5.2930 6.0999 6.1781 7.3027 7.4251 7.8528 8.2267 9.1699 9.2894 9.4001 9.6570 10.0143 10.5282 20.3248 21.4586 22.2689 22.7129 22.9202 23.1257 23.3669 23.7001 23.8649 24.5250 24.7360 24.8822 25.5371 25.6382 25.9766 26.1691 26.7594 26.8727 26.9305 27.3595 27.5189 27.9278 28.0511 28.6152 29.2105 29.6080 30.3406 30.9132 31.2607 31.5860 31.6865 31.8155 32.1272 32.3185 32.6232 32.9957 33.2206 33.6801 34.0960 34.2421 34.9328 36.6741 36.8277 37.7172 38.4660 39.5452 46.6085 46.7911 47.0377 47.2121 47.6777 47.7602 47.8723 47.9859 48.0697 48.1226 48.1548 48.2025 48.2243 48.2623 48.3503 48.4076 48.4335 48.5404 48.5879 48.6396 48.7425 48.8010 49.0321 49.4825 49.7634 50.0703 50.8325 51.6152 52.3736 52.7348 53.4540 53.5880 53.7575 54.5032 54.8500 64.9680 66.1152 67.9396 68.5112 69.2512 69.7194 69.8656 71.4876 72.3306 72.6397 73.0110 73.4766 73.8598 75.0123 75.5393 75.8722 76.1471 78.0701 78.9055 687.2331 687.7761 690.0977 691.2863 692.5407 695.3725 695.6938 696.4817 698.2641 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 -0.864230 0.475466 0.475661 0.504908 0.483403 0.469947 -0.909829 0.472470 -0.906647 0.510341 0.465553 0.507165 -0.893765 0.476495 -0.899990 0.481037 -0.905280 0.464892 -0.908439 0.478877 0.475164 -0.887807 0.467578 0.463483 -0.934867 0.483243 0.475039 0.480132 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 8.8642 0.5245 0.5243 0.4951 0.5166 0.5301 8.9098 0.5275 8.9066 0.4897 0.5344 0.4928 8.8938 0.5235 8.9000 0.5190 8.9053 0.5351 8.9084 0.5211 0.5248 8.8878 0.5324 0.5365 8.9349 0.5168 0.5250 0.5199 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 -0.8642 0.4755 0.4757 0.5049 0.4834 0.4699 -0.9098 0.4725 -0.9066 0.5103 0.4656 0.5072 -0.8938 0.4765 -0.9000 0.4810 -0.9053 0.4649 -0.9084 0.4789 0.4752 -0.8878 0.4676 0.4635 -0.9349 0.4832 0.4750 0.4801 1.6973 0.7583 0.7579 0.7714 0.7860 0.8010 1.6435 0.7985 1.6777 0.7640 0.7680 0.7678 1.7028 0.7588 1.6960 0.7933 1.6485 0.7688 1.6598 0.7978 0.7592 1.6635 0.7660 0.7972 1.6735 0.7946 0.7971 0.7558 1.6973 0.7583 0.7579 0.7714 0.7860 0.8010 1.6435 0.7985 1.6777 0.7640 0.7680 0.7678 1.7028 0.7588 1.6960 0.7933 1.6485 0.7688 1.6598 0.7978 0.7592 1.6635 0.7660 0.7972 1.6735 0.7946 0.7971 0.7558 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7593 0.7593 0.1665 0.5561 0.2131 0.6413 0.1398 0.1312 0.6685 0.6591 0.7686 0.1848 0.1356 0.5092 0.5516 0.2531 0.2164 0.7564 0.6083 0.7527 0.1806 0.7685 0.6116 0.7589 0.7673 0.7127 0.1593 0.6249 0.6347 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010507096 -686.974858342485 -0.44977 -0.04828 -0.49805 -0.37427 0.62660 0.25233 0.64137 -0.09898 0.54240 0.77841 1.97855 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:-2.6663,.9925,-3.1264;-2.2298,1.5707,-3.7611;-3.2055,1.5897,-2.5983;1.2549,1.3085,.1801;-.9052,-1.2086,-.3491;.8974,-1.9644,.8326;-1.3537,-.828,2.8087;-1.2197,-1.2504,1.9344;.3416,1.7644,.1158;-.1183,1.7319,1.0572;-2.2994,-.8909,2.9714;-.1899,1.1671,-.526;-.8197,-1.8868,.3578;-1.2643,-2.6767,.0344;2.5185,.449,.0836;2.3095,-.4186,.5253;1.8205,-1.8736,1.1474;1.7354,-1.7413,2.0973;-.7786,1.7018,2.3406;-1.005,.7534,2.548;-.1389,1.9658,3.0107;1.6509,-.5081,-2.5648;1.7118,-1.4654,-2.4896;2.1475,-.1782,-1.8004;-.7542,.1051,-1.4668;-1.4514,.4189,-2.0944;.0435,-.1374,-1.9947;3.2924,.8075,.5313; 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 610.6837091496 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 2.392e-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 0.014 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.6663,.9925,-3.1264;-2.2298,1.5707,-3.7611;-3.2055,1.5897,-2.5983;1.2549,1.3085,.1801;-.9052,-1.2086,-.3491;.8974,-1.9644,.8326;-1.3537,-.828,2.8087;-1.2197,-1.2504,1.9344;.3416,1.7644,.1158;-.1183,1.7319,1.0572;-2.2994,-.8909,2.9714;-.1899,1.1671,-.526;-.8197,-1.8868,.3578;-1.2643,-2.6767,.0344;2.5185,.449,.0836;2.3095,-.4186,.5253;1.8205,-1.8736,1.1474;1.7354,-1.7413,2.0973;-.7786,1.7018,2.3406;-1.005,.7534,2.548;-.1389,1.9658,3.0107;1.6509,-.5081,-2.5648;1.7118,-1.4654,-2.4896;2.1475,-.1782,-1.8004;-.7542,.1051,-1.4668;-1.4514,.4189,-2.0944;.0435,-.1374,-1.9947;3.2924,.8075,.5313; 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 2031 GEPOL Volume 1054.7535 GEPOL Surface-area 852.2522 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04189860 610.68370915 -1297.72560775 -2149.27238441 851.54677666 -0.14297148 -1369.68264402 682.64074542 2.00644725 44.999989504716 44.999989504716 89.999979009432 -45.139282673524 -4.028061887252 -49.167344560776 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 -531.4314 -530.6748 -530.6507 -530.5682 -530.5510 -530.5192 -530.4458 -530.3237 -530.2866 -31.9332 -30.8154 -30.6955 -30.6877 -30.4922 -30.4260 -30.0918 -29.9736 -29.9359 -17.3448 -17.0235 -16.6014 -16.4676 -16.3569 -16.2995 -16.2344 -16.1428 -16.0276 -15.9980 -13.8063 -13.4573 -13.0261 -12.8774 -12.6624 -12.4099 -12.1920 -12.0500 -11.6415 -10.6772 -10.5478 -10.4832 -10.4213 -10.3298 -10.2880 -10.2120 -10.1911 2.6897 3.7461 3.9531 4.3903 4.7305 5.0866 5.2881 6.0994 6.1764 7.2968 7.4219 7.8506 8.2172 9.1626 9.2896 9.3891 9.6530 10.0117 10.5277 20.3259 21.4663 22.2505 22.7212 22.9189 23.1292 23.3549 23.7134 23.8678 24.5285 24.7335 24.8790 25.5351 25.6353 25.9783 26.1780 26.7586 26.8838 26.9321 27.3644 27.5213 27.9128 28.0551 28.6117 29.2062 29.5978 30.3399 30.9178 31.2513 31.5844 31.6808 31.8174 32.1271 32.3150 32.6122 33.0002 33.2068 33.6706 34.0815 34.2476 34.9434 36.6404 36.8363 37.7173 38.4659 39.5627 46.6120 46.7892 47.0316 47.2133 47.6737 47.7571 47.8703 47.9838 48.0691 48.1195 48.1532 48.2058 48.2200 48.2621 48.3458 48.4075 48.4332 48.5391 48.5911 48.6369 48.7411 48.7970 49.0303 49.4859 49.7704 50.0660 50.8165 51.5999 52.3743 52.7332 53.4613 53.5876 53.7460 54.5220 54.8542 64.9694 66.0955 67.9427 68.4809 69.2193 69.7104 69.8615 71.4754 72.3238 72.6296 73.0041 73.4877 73.8453 75.0129 75.5298 75.8579 76.1209 78.0659 78.8748 687.2287 687.7714 690.0925 691.2740 692.5324 695.3618 695.6697 696.4792 698.2695 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 -0.864348 0.475459 0.475674 0.504857 0.483354 0.469897 -0.909822 0.472337 -0.906561 0.510286 0.465780 0.507213 -0.893770 0.476293 -0.899885 0.480896 -0.905302 0.464881 -0.908421 0.478867 0.475304 -0.887816 0.467621 0.463460 -0.934732 0.483405 0.475042 0.480031 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 8.8643 0.5245 0.5243 0.4951 0.5166 0.5301 8.9098 0.5277 8.9066 0.4897 0.5342 0.4928 8.8938 0.5237 8.8999 0.5191 8.9053 0.5351 8.9084 0.5211 0.5247 8.8878 0.5324 0.5365 8.9347 0.5166 0.5250 0.5200 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 -0.8643 0.4755 0.4757 0.5049 0.4834 0.4699 -0.9098 0.4723 -0.9066 0.5103 0.4658 0.5072 -0.8938 0.4763 -0.8999 0.4809 -0.9053 0.4649 -0.9084 0.4789 0.4753 -0.8878 0.4676 0.4635 -0.9347 0.4834 0.4750 0.4800 1.6971 0.7583 0.7578 0.7715 0.7860 0.8011 1.6437 0.7987 1.6777 0.7639 0.7678 0.7677 1.7027 0.7590 1.6961 0.7935 1.6485 0.7688 1.6597 0.7978 0.7591 1.6635 0.7660 0.7972 1.6738 0.7944 0.7971 0.7559 1.6971 0.7583 0.7578 0.7715 0.7860 0.8011 1.6437 0.7987 1.6777 0.7639 0.7678 0.7677 1.7027 0.7590 1.6961 0.7935 1.6485 0.7688 1.6597 0.7978 0.7591 1.6635 0.7660 0.7972 1.6738 0.7944 0.7971 0.7559 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7594 0.7593 0.1663 0.5562 0.2132 0.6414 0.1397 0.1315 0.6684 0.6599 0.7684 0.1845 0.1349 0.5093 0.5514 0.2529 0.2166 0.7566 0.6084 0.7528 0.1806 0.7685 0.6120 0.7588 0.7673 0.7130 0.1592 0.6249 0.6349 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010501813 -686.974885733307 -0.45334 -0.04843 -0.50177 -0.36561 0.62791 0.26229 0.62117 -0.09919 0.52198 0.77008 1.95740 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:-2.667,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8282,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; 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 610.4927200884 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.393e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.348 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:-2.667,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8282,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; 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 2033 GEPOL Volume 1054.9882 GEPOL Surface-area 852.5608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04188428 610.49272009 -1297.53460437 -2148.89351599 851.35891162 -0.14303411 -1369.67519851 682.63331423 2.00645818 44.999989668547 44.999989668547 89.999979337095 -45.138362289275 -4.027939923352 -49.166302212627 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 -531.4323 -530.6737 -530.6507 -530.5671 -530.5523 -530.5203 -530.4463 -530.3220 -530.2848 -31.9333 -30.8126 -30.6940 -30.6823 -30.4898 -30.4229 -30.0882 -29.9725 -29.9339 -17.3466 -17.0227 -16.5995 -16.4660 -16.3536 -16.2960 -16.2302 -16.1376 -16.0253 -15.9949 -13.8041 -13.4549 -13.0248 -12.8736 -12.6611 -12.4096 -12.1906 -12.0502 -11.6422 -10.6778 -10.5478 -10.4818 -10.4213 -10.3310 -10.2875 -10.2098 -10.1884 2.6893 3.7431 3.9490 4.3899 4.7273 5.0853 5.2828 6.0982 6.1733 7.2917 7.4178 7.8484 8.2090 9.1581 9.2913 9.3820 9.6452 10.0104 10.5248 20.3288 21.4683 22.2508 22.7246 22.9238 23.1297 23.3561 23.7173 23.8684 24.5303 24.7370 24.8774 25.5391 25.6367 25.9812 26.1803 26.7569 26.8772 26.9326 27.3615 27.5230 27.9077 28.0509 28.6063 29.1989 29.5883 30.3405 30.9164 31.2487 31.5837 31.6727 31.8182 32.1200 32.3155 32.6077 32.9986 33.2031 33.6656 34.0715 34.2430 34.9335 36.6272 36.8343 37.7142 38.4611 39.5533 46.6124 46.7885 47.0287 47.2125 47.6743 47.7614 47.8745 47.9842 48.0712 48.1209 48.1540 48.2065 48.2228 48.2635 48.3468 48.4060 48.4326 48.5412 48.5932 48.6386 48.7417 48.7980 49.0302 49.4850 49.7771 50.0648 50.8169 51.6007 52.3772 52.7327 53.4608 53.5898 53.7432 54.5213 54.8458 64.9590 66.0758 67.9512 68.4572 69.2034 69.7005 69.8595 71.4740 72.3167 72.6196 72.9904 73.4974 73.8183 74.9914 75.5214 75.8428 76.0845 78.0618 78.8555 687.2268 687.7665 690.0897 691.2638 692.5245 695.3533 695.6573 696.4764 698.2705 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 -0.864339 0.475412 0.475682 0.504842 0.483335 0.469888 -0.909513 0.472170 -0.906596 0.510213 0.465694 0.507260 -0.893692 0.476246 -0.899873 0.480885 -0.905424 0.464838 -0.908264 0.478735 0.475304 -0.887696 0.467644 0.463433 -0.934540 0.483355 0.475007 0.479995 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 8.8643 0.5246 0.5243 0.4952 0.5167 0.5301 8.9095 0.5278 8.9066 0.4898 0.5343 0.4927 8.8937 0.5238 8.8999 0.5191 8.9054 0.5352 8.9083 0.5213 0.5247 8.8877 0.5324 0.5366 8.9345 0.5166 0.5250 0.5200 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 -0.8643 0.4754 0.4757 0.5048 0.4833 0.4699 -0.9095 0.4722 -0.9066 0.5102 0.4657 0.5073 -0.8937 0.4762 -0.8999 0.4809 -0.9054 0.4648 -0.9083 0.4787 0.4753 -0.8877 0.4676 0.4634 -0.9345 0.4834 0.4750 0.4800 1.6971 0.7584 0.7579 0.7715 0.7860 0.8011 1.6439 0.7987 1.6776 0.7640 0.7679 0.7676 1.7028 0.7590 1.6961 0.7935 1.6483 0.7688 1.6599 0.7980 0.7591 1.6636 0.7660 0.7972 1.6741 0.7945 0.7972 0.7559 1.6971 0.7584 0.7579 0.7715 0.7860 0.8011 1.6439 0.7987 1.6776 0.7640 0.7679 0.7676 1.7028 0.7590 1.6961 0.7935 1.6483 0.7688 1.6599 0.7980 0.7591 1.6636 0.7660 0.7972 1.6741 0.7945 0.7972 0.7559 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7594 0.7593 0.1662 0.5561 0.2133 0.6416 0.1396 0.1317 0.6682 0.6604 0.7685 0.1842 0.1345 0.5096 0.5511 0.2527 0.2169 0.7567 0.6085 0.7528 0.1806 0.7686 0.6124 0.7588 0.7673 0.7132 0.1592 0.6250 0.6349 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010495264 -686.974899563247 -0.44963 -0.04762 -0.49724 -0.36268 0.62779 0.26510 0.61495 -0.10017 0.51478 0.76323 1.93999 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:-2.667,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8282,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; 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 610.4927200884 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.393e-02 Time for diagonalization 0.018 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 0.034 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:-2.667,.9917,-3.1256;-2.23,1.5698,-3.76;-3.2061,1.5892,-2.5965;1.2563,1.3056,.1805;-.9025,-1.2091,-.3482;.8978,-1.9627,.8362;-1.3619,-.8282,2.8112;-1.2272,-1.2499,1.9361;.3432,1.762,.1169;-.117,1.7281,1.0578;-2.3089,-.888,2.9712;-.1882,1.1662,-.5268;-.8177,-1.8867,.3593;-1.2609,-2.6771,.0352;2.5204,.4473,.0811;2.3123,-.4203,.5229;1.821,-1.8718,1.1511;1.7358,-1.7371,2.1006;-.7782,1.701,2.3416;-1.0049,.7528,2.5495;-.1384,1.9652,3.0121;1.651,-.5048,-2.5705;1.7132,-1.4627,-2.4974;2.1485,-.1758,-1.8061;-.7532,.1048,-1.4667;-1.4514,.4183,-2.0934;.0441,-.1364,-1.9958;3.2941,.8064,.5286; 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 2033 GEPOL Volume 1054.9882 GEPOL Surface-area 852.5608 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04190599 610.49272009 -1297.53462608 -2148.89472484 851.36009876 -0.14303344 -1369.67663557 682.63472958 2.00645613 44.999989670230 44.999989670230 89.999979340459 -45.138401562646 -4.027941205822 -49.166342768468 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 -531.4318 -530.6762 -530.6502 -530.5695 -530.5517 -530.5210 -530.4492 -530.3214 -530.2900 -31.9332 -30.8132 -30.6941 -30.6832 -30.4905 -30.4239 -30.0889 -29.9732 -29.9346 -17.3466 -17.0227 -16.5995 -16.4658 -16.3544 -16.2965 -16.2311 -16.1384 -16.0261 -15.9952 -13.8044 -13.4553 -13.0253 -12.8741 -12.6618 -12.4101 -12.1907 -12.0511 -11.6425 -10.6781 -10.5479 -10.4826 -10.4214 -10.3314 -10.2885 -10.2102 -10.1899 2.6891 3.7427 3.9486 4.3896 4.7271 5.0850 5.2824 6.0979 6.1728 7.2914 7.4174 7.8482 8.2085 9.1578 9.2913 9.3816 9.6449 10.0104 10.5246 20.3287 21.4682 22.2507 22.7243 22.9235 23.1297 23.3556 23.7171 23.8682 24.5301 24.7366 24.8772 25.5386 25.6362 25.9806 26.1797 26.7563 26.8767 26.9326 27.3611 27.5227 27.9075 28.0504 28.6060 29.1984 29.5881 30.3404 30.9159 31.2481 31.5833 31.6720 31.8176 32.1195 32.3150 32.6075 32.9982 33.2026 33.6650 34.0710 34.2428 34.9329 36.6269 36.8342 37.7137 38.4610 39.5530 46.6123 46.7885 47.0282 47.2119 47.6736 47.7613 47.8737 47.9841 48.0705 48.1204 48.1538 48.2061 48.2221 48.2628 48.3462 48.4059 48.4325 48.5407 48.5933 48.6376 48.7410 48.7975 49.0294 49.4842 49.7771 50.0644 50.8166 51.6003 52.3767 52.7324 53.4608 53.5897 53.7426 54.5208 54.8453 64.9582 66.0748 67.9515 68.4564 69.2025 69.7003 69.8595 71.4737 72.3162 72.6189 72.9899 73.4976 73.8174 74.9910 75.5212 75.8425 76.0840 78.0619 78.8553 687.2252 687.7655 690.0875 691.2623 692.5235 695.3528 695.6556 696.4754 698.2704 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 -0.864366 0.475431 0.475684 0.504838 0.483333 0.469885 -0.909554 0.472175 -0.906584 0.510209 0.465704 0.507265 -0.893670 0.476238 -0.899864 0.480887 -0.905424 0.464832 -0.908286 0.478758 0.475312 -0.887725 0.467661 0.463443 -0.934542 0.483364 0.475008 0.479989 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 8.8644 0.5246 0.5243 0.4952 0.5167 0.5301 8.9096 0.5278 8.9066 0.4898 0.5343 0.4927 8.8937 0.5238 8.8999 0.5191 8.9054 0.5352 8.9083 0.5212 0.5247 8.8877 0.5323 0.5366 8.9345 0.5166 0.5250 0.5200 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 -0.8644 0.4754 0.4757 0.5048 0.4833 0.4699 -0.9096 0.4722 -0.9066 0.5102 0.4657 0.5073 -0.8937 0.4762 -0.8999 0.4809 -0.9054 0.4648 -0.9083 0.4788 0.4753 -0.8877 0.4677 0.4634 -0.9345 0.4834 0.4750 0.4800 1.6970 0.7583 0.7579 0.7715 0.7860 0.8011 1.6438 0.7987 1.6776 0.7640 0.7679 0.7676 1.7028 0.7590 1.6961 0.7935 1.6483 0.7688 1.6599 0.7979 0.7591 1.6636 0.7659 0.7972 1.6741 0.7944 0.7972 0.7559 1.6970 0.7583 0.7579 0.7715 0.7860 0.8011 1.6438 0.7987 1.6776 0.7640 0.7679 0.7676 1.7028 0.7590 1.6961 0.7935 1.6483 0.7688 1.6599 0.7979 0.7591 1.6636 0.7659 0.7972 1.6741 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