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:-2.5323,-.1392,1.8451;-2.6786,.7833,2.075;-1.635,-.3239,2.1633;1.0138,.6521,1.612;1.8447,-1.8621,-.674;-.2863,-2.8072,-.1887;-3.585,-.2399,-2.7069;-4.3303,.2954,-2.4198;1.4047,1.4779,1.1695;2.227,1.1712,.6003;-3.2513,.2159,-3.4859;.6846,1.8439,.5189;2.8095,-1.7784,-.8161;2.9367,-1.9228,-1.7598;.3224,-.6368,2.1721;.846,-1.0882,2.8436;.1474,-1.9473,-.1986;-.517,-1.3109,-.5521;3.3442,.7365,-.2164;4.1375,.7416,.3303;3.1833,-.22,-.4481;-1.6628,-.0178,-.7679;-2.3632,-.1014,-1.4517;-2.108,-.0735,.1057;-.3705,2.3012,-.4202;.0596,2.5494,-1.2463;-.8855,1.4816,-.6304;.3028,-1.2361,1.3901; 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 601.7520474318 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 2.369e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.073 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:-2.5323,-.1392,1.8451;-2.6786,.7833,2.075;-1.635,-.3239,2.1633;1.0138,.6521,1.612;1.8447,-1.8621,-.674;-.2863,-2.8072,-.1887;-3.585,-.2399,-2.7069;-4.3303,.2954,-2.4198;1.4047,1.4779,1.1695;2.227,1.1712,.6003;-3.2513,.2159,-3.4859;.6846,1.8439,.5189;2.8095,-1.7784,-.8161;2.9367,-1.9228,-1.7598;.3224,-.6368,2.1721;.846,-1.0882,2.8436;.1474,-1.9473,-.1986;-.517,-1.3109,-.5521;3.3442,.7365,-.2164;4.1375,.7416,.3303;3.1833,-.22,-.4481;-1.6628,-.0178,-.7679;-2.3632,-.1014,-1.4517;-2.108,-.0735,.1057;-.3705,2.3012,-.4202;.0596,2.5494,-1.2463;-.8855,1.4816,-.6304;.3028,-1.2361,1.3901; 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 2004 GEPOL Volume 1056.9864 GEPOL Surface-area 853.8486 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04211853 601.75204743 -1288.79416596 -2131.82244744 843.02828148 -0.14023550 -1369.66866820 682.62654967 2.00646850 44.999985430633 44.999985430633 89.999970861267 -45.136624742398 -4.026842902067 -49.163467644464 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 -531.4212 -530.8007 -530.6151 -530.5781 -530.5771 -530.5524 -530.3518 -530.3074 -530.2933 -31.9150 -30.8425 -30.6982 -30.6471 -30.5145 -30.3515 -30.2305 -30.0301 -29.8237 -17.2021 -17.1015 -16.7421 -16.4476 -16.3418 -16.2795 -16.2005 -16.1462 -16.0524 -15.8994 -13.6806 -13.4307 -13.1837 -12.7200 -12.6089 -12.4463 -12.3137 -12.0034 -11.7248 -10.6822 -10.5765 -10.4622 -10.4335 -10.4048 -10.2301 -10.2152 -10.1520 2.7384 3.7493 4.0832 4.3090 4.6774 4.8655 5.2441 6.2194 6.4063 6.8564 7.4553 7.8310 8.5816 8.8473 9.0954 9.3151 9.6381 9.9635 10.4738 21.0357 21.2982 22.0583 22.5604 23.0209 23.1590 23.4390 23.4833 23.9247 24.1635 24.9980 25.3605 25.7435 25.8928 25.9942 26.4343 26.6365 26.6427 26.9008 27.0580 27.3554 27.6680 28.3166 28.8116 29.0669 29.8096 30.5762 30.8994 31.1043 31.1482 31.7492 31.8440 31.9243 32.2885 32.6630 33.1786 33.2883 33.4348 33.9140 34.0719 34.7578 35.5020 36.3387 37.6047 38.8554 39.6888 46.2553 46.7233 46.7763 47.3384 47.7083 47.7908 47.8289 47.8931 48.0197 48.0306 48.1411 48.1954 48.2842 48.3233 48.3486 48.3813 48.4431 48.4755 48.5943 48.6207 48.8322 48.8544 49.1221 49.4712 49.7429 49.8390 51.3245 51.9307 52.2142 52.7107 53.2616 53.5943 53.6982 54.2444 54.9216 65.0693 66.5225 68.0348 68.8003 69.1607 69.2200 69.3300 71.3603 72.4238 72.5601 72.8397 73.2620 73.9112 74.4099 74.8622 75.4312 75.9724 78.1789 79.3536 686.5824 688.9669 689.1967 690.9675 693.0085 694.8684 695.5280 696.5623 698.2513 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 -0.892538 0.465252 0.461184 0.503936 0.472796 0.476771 -0.867281 0.472546 -0.908071 0.507717 0.472865 0.505656 -0.907858 0.466022 -0.887945 0.482940 -0.890693 0.480542 -0.908466 0.475170 0.479238 -0.928890 0.472225 0.465542 -0.904110 0.474797 0.478498 0.482154 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 8.8925 0.5347 0.5388 0.4961 0.5272 0.5232 8.8673 0.5275 8.9081 0.4923 0.5271 0.4943 8.9079 0.5340 8.8879 0.5171 8.8907 0.5195 8.9085 0.5248 0.5208 8.9289 0.5278 0.5345 8.9041 0.5252 0.5215 0.5178 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 -0.8925 0.4653 0.4612 0.5039 0.4728 0.4768 -0.8673 0.4725 -0.9081 0.5077 0.4729 0.5057 -0.9079 0.4660 -0.8879 0.4829 -0.8907 0.4805 -0.9085 0.4752 0.4792 -0.9289 0.4722 0.4655 -0.9041 0.4748 0.4785 0.4822 1.6530 0.7682 0.8004 0.7744 0.7964 0.7580 1.6867 0.7610 1.6740 0.7668 0.7606 0.7698 1.6450 0.7676 1.7161 0.7530 1.7079 0.7907 1.6594 0.7592 0.7969 1.6696 0.8038 0.8049 1.6651 0.7599 0.7957 0.7872 1.6530 0.7682 0.8004 0.7744 0.7964 0.7580 1.6867 0.7610 1.6740 0.7668 0.7606 0.7698 1.6450 0.7676 1.7161 0.7530 1.7079 0.7907 1.6594 0.7592 0.7969 1.6696 0.8038 0.8049 1.6651 0.7599 0.7957 0.7872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7699 0.7105 0.1496 0.5680 0.2041 0.6675 0.1270 0.7562 0.7622 0.7621 0.1510 0.5144 0.5301 0.2501 0.2405 0.7683 0.1808 0.7506 0.6348 0.6384 0.1480 0.1502 0.7589 0.6146 0.6505 0.6529 0.1618 0.7595 0.6312 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010212516 -686.975368379977 -0.46381 0.42941 -0.03440 -0.57665 0.40043 -0.17622 -1.11285 0.25497 -0.85788 0.87647 2.22780 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:-2.5334,-.1392,1.8444;-2.6784,.7843,2.0731;-1.6357,-.3247,2.1622;1.0091,.6553,1.6151;1.8505,-1.8675,-.6664;-.2839,-2.8034,-.1875;-3.5807,-.2421,-2.7034;-4.3257,.2953,-2.4158;1.4027,1.4778,1.1693;2.2248,1.1662,.6027;-3.2451,.2161,-3.4806;.685,1.8425,.5159;2.8133,-1.7784,-.822;2.9271,-1.9119,-1.7683;.3196,-.6358,2.1736;.8429,-1.087,2.8455;.1493,-1.9435,-.1964;-.5153,-1.3073,-.5506;3.3447,.7376,-.2134;4.1352,.7267,.338;3.179,-.2124,-.4659;-1.6622,-.0194,-.7676;-2.3621,-.1031,-1.4524;-2.1088,-.072,.1057;-.3706,2.2995,-.4227;.0609,2.5459,-1.2486;-.8857,1.4796,-.6318;.3021,-1.2345,1.3906; 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 601.8913185897 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 2.366e-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 0.020 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:-2.5334,-.1392,1.8444;-2.6784,.7843,2.0731;-1.6357,-.3247,2.1622;1.0091,.6553,1.6151;1.8505,-1.8675,-.6664;-.2839,-2.8034,-.1875;-3.5807,-.2421,-2.7034;-4.3257,.2953,-2.4158;1.4027,1.4778,1.1693;2.2248,1.1662,.6027;-3.2451,.2161,-3.4806;.685,1.8425,.5159;2.8133,-1.7784,-.822;2.9271,-1.9119,-1.7683;.3196,-.6358,2.1736;.8429,-1.087,2.8455;.1493,-1.9435,-.1964;-.5153,-1.3073,-.5506;3.3447,.7376,-.2134;4.1352,.7267,.338;3.179,-.2124,-.4659;-1.6622,-.0194,-.7676;-2.3621,-.1031,-1.4524;-2.1088,-.072,.1057;-.3706,2.2995,-.4227;.0609,2.5459,-1.2486;-.8857,1.4796,-.6318;.3021,-1.2345,1.3906; 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 2004 GEPOL Volume 1056.6811 GEPOL Surface-area 853.4633 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04222755 601.89131859 -1288.93354614 -2132.08331631 843.14977017 -0.14048800 -1369.66630035 682.62407280 2.00647231 44.999984022429 44.999984022429 89.999968044857 -45.136280235721 -4.026892448759 -49.163172684480 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 -531.4213 -530.7985 -530.6126 -530.5883 -530.5768 -530.5532 -530.3522 -530.3065 -530.2941 -31.9188 -30.8421 -30.6979 -30.6466 -30.5131 -30.3472 -30.2280 -30.0316 -29.8190 -17.2059 -17.1043 -16.7418 -16.4476 -16.3379 -16.2802 -16.1925 -16.1436 -16.0506 -15.8963 -13.6782 -13.4361 -13.1850 -12.7229 -12.6107 -12.4509 -12.3122 -12.0062 -11.7230 -10.6801 -10.5769 -10.4611 -10.4332 -10.4044 -10.2269 -10.2136 -10.1531 2.7391 3.7454 4.0807 4.3104 4.6785 4.8647 5.2496 6.2082 6.4126 6.8574 7.4581 7.8267 8.5805 8.8547 9.1031 9.3211 9.6376 9.9690 10.4748 21.0453 21.2798 22.0611 22.5378 23.0136 23.1480 23.4464 23.4775 23.9191 24.1641 25.0099 25.3649 25.7389 25.8823 25.9779 26.4386 26.6338 26.6472 26.8935 27.0527 27.3568 27.6746 28.3162 28.8163 29.0884 29.8196 30.5907 30.8862 31.1182 31.1647 31.7454 31.8323 31.9170 32.2825 32.6546 33.1944 33.2760 33.4305 33.9182 34.0849 34.8097 35.5193 36.3495 37.6062 38.8713 39.7029 46.2568 46.7269 46.7729 47.3404 47.7051 47.7931 47.8221 47.8910 48.0227 48.0293 48.1451 48.1928 48.2791 48.3239 48.3496 48.3768 48.4481 48.4779 48.5931 48.6290 48.8355 48.8614 49.1347 49.4839 49.7446 49.8390 51.2952 51.9346 52.2043 52.7081 53.2685 53.5953 53.6837 54.2412 54.9179 65.0397 66.5246 68.0469 68.8024 69.1301 69.1875 69.3179 71.3643 72.4193 72.5402 72.8315 73.2758 73.8988 74.4563 74.9037 75.4753 75.9711 78.1755 79.3562 686.5820 688.9766 689.2025 690.9891 693.0188 694.8777 695.5064 696.5895 698.2568 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 -0.892682 0.465245 0.461233 0.503993 0.472617 0.476669 -0.867063 0.472735 -0.907877 0.507712 0.473029 0.505579 -0.907689 0.465951 -0.888168 0.482889 -0.890935 0.480699 -0.908179 0.475259 0.478981 -0.929299 0.472504 0.465518 -0.904214 0.474752 0.478519 0.482223 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 8.8927 0.5348 0.5388 0.4960 0.5274 0.5233 8.8671 0.5273 8.9079 0.4923 0.5270 0.4944 8.9077 0.5340 8.8882 0.5171 8.8909 0.5193 8.9082 0.5247 0.5210 8.9293 0.5275 0.5345 8.9042 0.5252 0.5215 0.5178 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 -0.8927 0.4652 0.4612 0.5040 0.4726 0.4767 -0.8671 0.4727 -0.9079 0.5077 0.4730 0.5056 -0.9077 0.4660 -0.8882 0.4829 -0.8909 0.4807 -0.9082 0.4753 0.4790 -0.9293 0.4725 0.4655 -0.9042 0.4748 0.4785 0.4822 1.6529 0.7682 0.8005 0.7744 0.7967 0.7581 1.6874 0.7608 1.6741 0.7667 0.7604 0.7699 1.6457 0.7676 1.7160 0.7531 1.7077 0.7906 1.6596 0.7591 0.7974 1.6693 0.8036 0.8050 1.6650 0.7599 0.7957 0.7871 1.6529 0.7682 0.8005 0.7744 0.7967 0.7581 1.6874 0.7608 1.6741 0.7667 0.7604 0.7699 1.6457 0.7676 1.7160 0.7531 1.7077 0.7906 1.6596 0.7591 0.7974 1.6693 0.8036 0.8050 1.6650 0.7599 0.7957 0.7871 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7699 0.7101 0.1498 0.5682 0.2040 0.6680 0.1267 0.7563 0.7621 0.7620 0.1520 0.5146 0.5301 0.2499 0.2407 0.7683 0.1808 0.7506 0.6342 0.6377 0.1485 0.1507 0.7588 0.6151 0.6494 0.6527 0.1621 0.7595 0.6310 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010219968 -686.975408545234 -0.47707 0.42565 -0.05142 -0.57753 0.40083 -0.17670 -1.11640 0.25236 -0.86404 0.88342 2.24547 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:-2.5355,-.1384,1.843;-2.6779,.7865,2.0695;-1.6375,-.3255,2.1606;1.0087,.6544,1.6144;1.856,-1.8699,-.6638;-.2789,-2.7974,-.1838;-3.5722,-.246,-2.6965;-4.316,.2948,-2.408;1.4001,1.4774,1.168;2.2221,1.1685,.6005;-3.2328,.217,-3.4699;.6815,1.8407,.5155;2.8162,-1.7817,-.8382;2.9078,-1.8876,-1.7906;.3137,-.633,2.1766;.8349,-1.0842,2.85;.1532,-1.9371,-.1915;-.5125,-1.3015,-.5465;3.3444,.733,-.2099;4.1304,.7132,.348;3.1739,-.214,-.465;-1.6604,-.0224,-.7667;-2.3596,-.1072,-1.4533;-2.1087,-.0729,.106;-.3705,2.2961,-.4287;.065,2.5382,-1.2538;-.8856,1.4755,-.6356;.2986,-1.2318,1.3927; 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 602.2138851099 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 2.365e-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 0.148 sec Total time needed 0.155 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:-2.5355,-.1384,1.843;-2.6779,.7865,2.0695;-1.6375,-.3255,2.1606;1.0087,.6544,1.6144;1.856,-1.8699,-.6638;-.2789,-2.7974,-.1838;-3.5722,-.246,-2.6965;-4.316,.2948,-2.408;1.4001,1.4774,1.168;2.2221,1.1685,.6005;-3.2328,.217,-3.4699;.6815,1.8407,.5155;2.8162,-1.7817,-.8382;2.9078,-1.8876,-1.7906;.3137,-.633,2.1766;.8349,-1.0842,2.85;.1532,-1.9371,-.1915;-.5125,-1.3015,-.5465;3.3444,.733,-.2099;4.1304,.7132,.348;3.1739,-.214,-.465;-1.6604,-.0224,-.7667;-2.3596,-.1072,-1.4533;-2.1087,-.0729,.106;-.3705,2.2961,-.4287;.065,2.5382,-1.2538;-.8856,1.4755,-.6356;.2986,-1.2318,1.3927; 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 2002 GEPOL Volume 1056.1124 GEPOL Surface-area 852.7669 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04244004 602.21388511 -1289.25632515 -2132.69134050 843.43501534 -0.14101729 -1369.66366102 682.62122098 2.00647683 44.999981553334 44.999981553334 89.999963106669 -45.135798499513 -4.027028736794 -49.162827236307 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 -531.4245 -530.7969 -530.6110 -530.6047 -530.5725 -530.5555 -530.3521 -530.3028 -530.2979 -31.9249 -30.8432 -30.6991 -30.6491 -30.5132 -30.3429 -30.2242 -30.0315 -29.8099 -17.2126 -17.1080 -16.7423 -16.4461 -16.3339 -16.2782 -16.1853 -16.1346 -16.0472 -15.8914 -13.6746 -13.4444 -13.1865 -12.7295 -12.6162 -12.4533 -12.3121 -12.0183 -11.7243 -10.6793 -10.5773 -10.4593 -10.4329 -10.4039 -10.2233 -10.2107 -10.1502 2.7408 3.7412 4.0781 4.3124 4.6809 4.8636 5.2520 6.1936 6.4257 6.8562 7.4666 7.8251 8.5918 8.8646 9.1168 9.3352 9.6476 9.9762 10.4754 21.0408 21.2720 22.0683 22.5102 23.0154 23.1264 23.4564 23.4672 23.9094 24.1654 25.0152 25.3687 25.7332 25.8675 25.9625 26.4457 26.6314 26.6658 26.8771 27.0478 27.3617 27.6782 28.3206 28.8128 29.1214 29.8407 30.6211 30.8716 31.1497 31.2080 31.7512 31.8256 31.9280 32.2828 32.6580 33.2099 33.2584 33.4350 33.9362 34.0727 34.8471 35.5301 36.3767 37.6102 38.8867 39.7126 46.2670 46.7183 46.7680 47.3427 47.6957 47.7940 47.8183 47.8870 48.0248 48.0299 48.1440 48.1864 48.2823 48.3241 48.3489 48.3736 48.4573 48.4791 48.5911 48.6365 48.8397 48.8705 49.1368 49.4704 49.7381 49.8389 51.2929 51.9282 52.1998 52.7028 53.2750 53.5880 53.6612 54.2461 54.9115 65.0024 66.5380 68.0515 68.7922 69.0946 69.2038 69.3170 71.3852 72.4079 72.5428 72.8352 73.2827 73.9338 74.5198 74.9431 75.5597 75.9456 78.1810 79.3546 686.5847 688.9919 689.2189 691.0291 693.0374 694.9083 695.5122 696.6430 698.2505 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 -0.892902 0.465189 0.461314 0.503907 0.472462 0.476555 -0.866554 0.473022 -0.907647 0.507911 0.473314 0.505573 -0.907590 0.465850 -0.888465 0.482816 -0.891280 0.480970 -0.907866 0.475282 0.478591 -0.930085 0.473036 0.465480 -0.904483 0.474629 0.478592 0.482379 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 8.8929 0.5348 0.5387 0.4961 0.5275 0.5234 8.8666 0.5270 8.9076 0.4921 0.5267 0.4944 8.9076 0.5342 8.8885 0.5172 8.8913 0.5190 8.9079 0.5247 0.5214 8.9301 0.5270 0.5345 8.9045 0.5254 0.5214 0.5176 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 -0.8929 0.4652 0.4613 0.5039 0.4725 0.4766 -0.8666 0.4730 -0.9076 0.5079 0.4733 0.5056 -0.9076 0.4658 -0.8885 0.4828 -0.8913 0.4810 -0.9079 0.4753 0.4786 -0.9301 0.4730 0.4655 -0.9045 0.4746 0.4786 0.4824 1.6528 0.7682 0.8006 0.7746 0.7969 0.7581 1.6889 0.7606 1.6745 0.7666 0.7601 0.7701 1.6460 0.7677 1.7159 0.7532 1.7076 0.7903 1.6599 0.7591 0.7980 1.6687 0.8031 0.8050 1.6646 0.7600 0.7957 0.7869 1.6528 0.7682 0.8006 0.7746 0.7969 0.7581 1.6889 0.7606 1.6745 0.7666 0.7601 0.7701 1.6460 0.7677 1.7159 0.7532 1.7076 0.7903 1.6599 0.7591 0.7980 1.6687 0.8031 0.8050 1.6646 0.7600 0.7957 0.7869 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7699 0.7094 0.1502 0.5682 0.2041 0.6684 0.1265 0.7563 0.7618 0.7617 0.1538 0.5149 0.5302 0.2494 0.2407 0.7684 0.1807 0.7507 0.6330 0.6363 0.1495 0.1518 0.7589 0.6159 0.6471 0.6524 0.1625 0.7596 0.6304 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010235842 -686.975471010953 -0.49325 0.41859 -0.07467 -0.55505 0.40342 -0.15163 -1.10153 0.24800 -0.85353 0.87010 2.21163 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:-2.5378,-.1364,1.841;-2.6779,.7899,2.064;-1.6399,-.3243,2.1592;.9993,.6599,1.6195;1.8577,-1.866,-.6724;-.2708,-2.79,-.1756;-3.5582,-.2511,-2.6862;-4.2991,.2931,-2.3956;1.3956,1.4768,1.1666;2.2176,1.1594,.6044;-3.2134,.2186,-3.4536;.6811,1.8376,.5086;2.8147,-1.7844,-.8654;2.88,-1.8511,-1.8253;.304,-.6291,2.1814;.8223,-1.0795,2.8577;.1591,-1.9287,-.1825;-.5085,-1.2946,-.5392;3.3444,.7264,-.203;4.1239,.6963,.3634;3.1724,-.2173,-.465;-1.6563,-.0274,-.7648;-2.355,-.1152,-1.4534;-2.1064,-.0763,.1074;-.3697,2.2907,-.4388;.0694,2.5261,-1.264;-.885,1.4687,-.6415;.2951,-1.2273,1.3961; 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 602.7824893600 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 2.366e-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 0.021 sec Total time needed 0.047 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:-2.5378,-.1364,1.841;-2.6779,.7899,2.064;-1.6399,-.3243,2.1592;.9993,.6599,1.6195;1.8577,-1.866,-.6724;-.2708,-2.79,-.1756;-3.5582,-.2511,-2.6862;-4.2991,.2931,-2.3956;1.3956,1.4768,1.1666;2.2176,1.1594,.6044;-3.2134,.2186,-3.4536;.6811,1.8376,.5086;2.8147,-1.7844,-.8654;2.88,-1.8511,-1.8253;.304,-.6291,2.1814;.8223,-1.0795,2.8577;.1591,-1.9287,-.1825;-.5085,-1.2946,-.5392;3.3444,.7264,-.203;4.1239,.6963,.3634;3.1724,-.2173,-.465;-1.6563,-.0274,-.7648;-2.355,-.1152,-1.4534;-2.1064,-.0763,.1074;-.3697,2.2907,-.4388;.0694,2.5261,-1.264;-.885,1.4687,-.6415;.2951,-1.2273,1.3961; 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 2002 GEPOL Volume 1055.1118 GEPOL Surface-area 851.5001 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04272372 602.78248936 -1289.82521308 -2133.77920036 843.95398728 -0.14173384 -1369.66216869 682.61944497 2.00647986 44.999973718637 44.999973718637 89.999947437273 -45.135427665955 -4.027296318419 -49.162723984374 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 -531.4313 -530.7907 -530.6208 -530.6106 -530.5678 -530.5636 -530.3476 -530.3037 -530.2970 -31.9313 -30.8462 -30.7042 -30.6525 -30.5176 -30.3408 -30.2186 -30.0290 -29.7980 -17.2182 -17.1111 -16.7438 -16.4433 -16.3243 -16.2724 -16.1884 -16.1199 -16.0426 -15.8869 -13.6694 -13.4552 -13.1880 -12.7376 -12.6234 -12.4599 -12.3113 -12.0365 -11.7281 -10.6753 -10.5809 -10.4597 -10.4327 -10.4047 -10.2181 -10.2069 -10.1445 2.7454 3.7402 4.0749 4.3177 4.6846 4.8636 5.2489 6.1831 6.4479 6.8526 7.4869 7.8287 8.6006 8.8832 9.1365 9.3576 9.6676 9.9852 10.4688 21.0491 21.2566 22.0778 22.4744 23.0117 23.0989 23.4402 23.4784 23.8961 24.1636 25.0287 25.3747 25.7251 25.8492 25.9438 26.4545 26.6268 26.6885 26.8646 27.0433 27.3797 27.6904 28.3256 28.8157 29.1397 29.8827 30.6648 30.8563 31.1814 31.2804 31.7509 31.8209 31.9367 32.2915 32.6647 33.1894 33.2802 33.4465 33.9563 34.0510 34.8843 35.5380 36.3978 37.6197 38.9060 39.7253 46.2717 46.7205 46.7636 47.3503 47.6818 47.7961 47.8186 47.8776 48.0251 48.0294 48.1421 48.1789 48.2812 48.3218 48.3489 48.3730 48.4618 48.4797 48.5961 48.6492 48.8440 48.8827 49.1392 49.4648 49.7356 49.8359 51.2713 51.9302 52.1733 52.6979 53.2759 53.5838 53.6228 54.2300 54.9060 64.9780 66.5830 68.0538 68.7909 69.0572 69.2298 69.3445 71.4321 72.3905 72.5701 72.8421 73.3182 73.9793 74.5895 75.0046 75.6680 75.8950 78.1432 79.3254 686.5958 689.0136 689.2465 691.0936 693.0795 694.9634 695.4959 696.7295 698.2472 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 -0.893211 0.465064 0.461466 0.503975 0.472169 0.476473 -0.865789 0.473394 -0.907339 0.507919 0.473714 0.505473 -0.907487 0.465616 -0.888911 0.482669 -0.891653 0.481381 -0.907349 0.475380 0.478065 -0.931207 0.473817 0.465477 -0.904787 0.474464 0.478701 0.482514 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 8.8932 0.5349 0.5385 0.4960 0.5278 0.5235 8.8658 0.5266 8.9073 0.4921 0.5263 0.4945 8.9075 0.5344 8.8889 0.5173 8.8917 0.5186 8.9073 0.5246 0.5219 8.9312 0.5262 0.5345 8.9048 0.5255 0.5213 0.5175 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 -0.8932 0.4651 0.4615 0.5040 0.4722 0.4765 -0.8658 0.4734 -0.9073 0.5079 0.4737 0.5055 -0.9075 0.4656 -0.8889 0.4827 -0.8917 0.4814 -0.9073 0.4754 0.4781 -0.9312 0.4738 0.4655 -0.9048 0.4745 0.4787 0.4825 1.6527 0.7683 0.8007 0.7747 0.7972 0.7582 1.6910 0.7602 1.6748 0.7666 0.7597 0.7703 1.6462 0.7679 1.7157 0.7533 1.7077 0.7899 1.6605 0.7590 0.7987 1.6679 0.8024 0.8051 1.6643 0.7601 0.7956 0.7868 1.6527 0.7683 0.8007 0.7747 0.7972 0.7582 1.6910 0.7602 1.6748 0.7666 0.7597 0.7703 1.6462 0.7679 1.7157 0.7533 1.7077 0.7899 1.6605 0.7590 0.7987 1.6679 0.8024 0.8051 1.6643 0.7601 0.7956 0.7868 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7700 0.7084 0.1508 0.5684 0.2040 0.6687 0.1265 0.7563 0.7614 0.7612 0.1564 0.5153 0.5300 0.2491 0.2411 0.7687 0.1805 0.7508 0.6313 0.6343 0.1510 0.1534 0.7589 0.6170 0.6438 0.6517 0.1632 0.7597 0.6296 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010260213 -686.975528701985 -0.51067 0.40735 -0.10332 -0.52660 0.40728 -0.11933 -1.08153 0.24207 -0.83947 0.85418 2.17115 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:-2.5384,-.1353,1.8408;-2.679,.7907,2.0626;-1.6407,-.3224,2.16;.9987,.6578,1.6186;1.8525,-1.8623,-.6864;-.2677,-2.7891,-.1712;-3.5523,-.2518,-2.683;-4.2923,.2918,-2.3912;1.3934,1.4763,1.1674;2.2167,1.1619,.6056;-3.2068,.219,-3.449;.6787,1.8368,.5092;2.8089,-1.7801,-.8777;2.8745,-1.8444,-1.8357;.2994,-.6273,2.1841;.8158,-1.0774,2.8619;.161,-1.927,-.1781;-.5075,-1.2939,-.5359;3.3453,.7253,-.1985;4.1228,.6913,.3702;3.174,-.2172,-.4668;-1.6538,-.0299,-.7631;-2.3526,-.1185,-1.452;-2.1043,-.0772,.109;-.3683,2.2879,-.4436;.0721,2.5207,-1.2687;-.8833,1.465,-.6446;.2916,-1.2263,1.3992; 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 603.0615382245 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 2.370e-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 0.027 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:-2.5384,-.1353,1.8408;-2.679,.7907,2.0626;-1.6407,-.3224,2.16;.9987,.6578,1.6186;1.8525,-1.8623,-.6864;-.2677,-2.7891,-.1712;-3.5523,-.2518,-2.683;-4.2923,.2918,-2.3912;1.3934,1.4763,1.1674;2.2167,1.1619,.6056;-3.2068,.219,-3.449;.6787,1.8368,.5092;2.8089,-1.7801,-.8777;2.8745,-1.8444,-1.8357;.2994,-.6273,2.1841;.8158,-1.0774,2.8619;.161,-1.927,-.1781;-.5075,-1.2939,-.5359;3.3453,.7253,-.1985;4.1228,.6913,.3702;3.174,-.2172,-.4668;-1.6538,-.0299,-.7631;-2.3526,-.1185,-1.452;-2.1043,-.0772,.109;-.3683,2.2879,-.4436;.0721,2.5207,-1.2687;-.8833,1.465,-.6446;.2916,-1.2263,1.3992; 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 2002 GEPOL Volume 1054.5588 GEPOL Surface-area 850.8711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -687.04282097 603.06153822 -1290.10435919 -2134.33154407 844.22718488 -0.14164730 -1369.67054669 682.62772572 2.00646779 44.999970508778 44.999970508778 89.999941017556 -45.136582405451 -4.027518871295 -49.164101276746 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 -531.4363 -530.7870 -530.6232 -530.6073 -530.5669 -530.5634 -530.3445 -530.2933 -530.2911 -31.9327 -30.8483 -30.7080 -30.6561 -30.5215 -30.3419 -30.2170 -30.0392 -29.7956 -17.2215 -17.1126 -16.7444 -16.4420 -16.3240 -16.2717 -16.1998 -16.1291 -16.0465 -15.8877 -13.6706 -13.4572 -13.1886 -12.7407 -12.6242 -12.4605 -12.3115 -12.0372 -11.7298 -10.6753 -10.5790 -10.4590 -10.4321 -10.4055 -10.2194 -10.2066 -10.1430 2.7504 3.7454 4.0811 4.3200 4.6870 4.8681 5.2588 6.1866 6.4566 6.8538 7.4994 7.8445 8.6026 8.8908 9.1467 9.3666 9.6786 9.9911 10.4649 21.0466 21.2534 22.0777 22.4723 23.0105 23.0976 23.4437 23.4735 23.8944 24.1627 25.0318 25.3747 25.7289 25.8464 25.9431 26.4581 26.6250 26.6982 26.8592 27.0386 27.3846 27.6929 28.3327 28.8064 29.1445 29.9055 30.6812 30.8560 31.1952 31.3021 31.7556 31.8256 31.9373 32.3005 32.6678 33.2082 33.2837 33.4568 33.9498 34.0517 34.8904 35.5363 36.3960 37.6267 38.9086 39.7159 46.2811 46.7161 46.7632 47.3612 47.6781 47.7963 47.8175 47.8792 48.0241 48.0300 48.1403 48.1786 48.2812 48.3151 48.3459 48.3724 48.4572 48.4800 48.5934 48.6461 48.8440 48.8854 49.1343 49.4594 49.7327 49.8375 51.2791 51.9269 52.1720 52.6904 53.2722 53.5755 53.6144 54.2125 54.9067 64.9891 66.6168 68.0917 68.8137 69.1012 69.2439 69.3784 71.4595 72.4095 72.5938 72.8625 73.3232 74.0206 74.5992 75.0156 75.6923 75.9105 78.1455 79.3192 686.6069 689.0184 689.2575 691.1175 693.0974 694.9901 695.4909 696.7612 698.2384 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 -0.893382 0.465009 0.461568 0.503955 0.472148 0.476446 -0.865655 0.473524 -0.907331 0.507987 0.473874 0.505513 -0.907577 0.465373 -0.888909 0.482657 -0.891593 0.481525 -0.907460 0.475344 0.478126 -0.931498 0.474087 0.465512 -0.904926 0.474381 0.478769 0.482533 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 8.8934 0.5350 0.5384 0.4960 0.5279 0.5236 8.8657 0.5265 8.9073 0.4920 0.5261 0.4945 8.9076 0.5346 8.8889 0.5173 8.8916 0.5185 8.9075 0.5247 0.5219 8.9315 0.5259 0.5345 8.9049 0.5256 0.5212 0.5175 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 -0.8934 0.4650 0.4616 0.5040 0.4721 0.4764 -0.8657 0.4735 -0.9073 0.5080 0.4739 0.5055 -0.9076 0.4654 -0.8889 0.4827 -0.8916 0.4815 -0.9075 0.4753 0.4781 -0.9315 0.4741 0.4655 -0.9049 0.4744 0.4788 0.4825 1.6526 0.7684 0.8007 0.7747 0.7973 0.7582 1.6914 0.7601 1.6749 0.7666 0.7595 0.7702 1.6458 0.7680 1.7159 0.7533 1.7080 0.7898 1.6604 0.7590 0.7986 1.6678 0.8022 0.8051 1.6641 0.7602 0.7955 0.7868 1.6526 0.7684 0.8007 0.7747 0.7973 0.7582 1.6914 0.7601 1.6749 0.7666 0.7595 0.7702 1.6458 0.7680 1.7159 0.7533 1.7080 0.7898 1.6604 0.7590 0.7986 1.6678 0.8022 0.8051 1.6641 0.7602 0.7955 0.7868 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7701 0.7078 0.1511 0.5682 0.2042 0.6685 0.1270 0.7564 0.7613 0.7611 0.1571 0.5156 0.5299 0.2487 0.2412 0.7689 0.1801 0.7508 0.6308 0.6336 0.1516 0.1539 0.7589 0.6172 0.6429 0.6514 0.1635 0.7598 0.6292 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010267005 -686.975558554681 -0.50923 0.40223 -0.10700 -0.52986 0.40680 -0.12306 -1.08105 0.24078 -0.84027 0.85595 2.17565 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:-2.543,-.1288,1.84;-2.6832,.7983,2.0547;-1.6463,-.3139,2.1629;.9854,.6591,1.6233;1.8383,-1.8544,-.7348;-.2518,-2.7831,-.1485;-3.5216,-.2584,-2.668;-4.2566,.2855,-2.3695;1.3829,1.4745,1.1695;2.2103,1.1582,.6166;-3.1688,.2202,-3.425;.6731,1.8316,.5029;2.7888,-1.7642,-.9497;2.824,-1.7806,-1.9108;.2756,-.6171,2.1981;.7833,-1.0644,2.8845;.1723,-1.9182,-.1545;-.4993,-1.2892,-.518;3.3492,.7154,-.1755;4.1162,.6625,.4055;3.1775,-.2202,-.47;-1.6409,-.0433,-.7542;-2.3387,-.1356,-1.4463;-2.095,-.082,.1166;-.361,2.2733,-.4681;.0852,2.4917,-1.2942;-.8756,1.4466,-.6589;.278,-1.2191,1.4143; 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 604.1905269822 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 2.384e-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 0.024 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.543,-.1288,1.84;-2.6832,.7983,2.0547;-1.6463,-.3139,2.1629;.9854,.6591,1.6233;1.8383,-1.8544,-.7348;-.2518,-2.7831,-.1485;-3.5216,-.2584,-2.668;-4.2566,.2855,-2.3695;1.3829,1.4745,1.1695;2.2103,1.1582,.6166;-3.1688,.2202,-3.425;.6731,1.8316,.5029;2.7888,-1.7642,-.9497;2.824,-1.7806,-1.9108;.2756,-.6171,2.1981;.7833,-1.0644,2.8845;.1723,-1.9182,-.1545;-.4993,-1.2892,-.518;3.3492,.7154,-.1755;4.1162,.6625,.4055;3.1775,-.2202,-.47;-1.6409,-.0433,-.7542;-2.3387,-.1356,-1.4463;-2.095,-.082,.1166;-.361,2.2733,-.4681;.0852,2.4917,-1.2942;-.8756,1.4466,-.6589;.278,-1.2191,1.4143; 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 2002 GEPOL Volume 1052.0226 GEPOL Surface-area 847.9148 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -687.04322183 604.19052698 -1291.23374882 -2136.54673307 845.31298425 -0.14207828 -1369.67506309 682.63184125 2.00646231 44.999950627698 44.999950627698 89.999901255395 -45.137347483300 -4.028167982116 -49.165515465416 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 -531.4469 -530.7811 -530.6500 -530.5969 -530.5658 -530.5521 -530.3368 -530.2875 -530.2748 -31.9352 -30.8592 -30.7250 -30.6459 -30.5303 -30.3410 -30.2063 -30.0332 -29.7803 -17.2311 -17.1151 -16.7503 -16.4354 -16.3074 -16.2598 -16.2427 -16.1236 -16.0496 -15.8877 -13.6650 -13.4713 -13.1811 -12.7532 -12.6291 -12.4619 -12.3100 -12.0439 -11.7321 -10.6728 -10.5742 -10.4568 -10.4281 -10.4064 -10.2097 -10.2019 -10.1361 2.7647 3.7554 4.0869 4.3293 4.6937 4.8755 5.2669 6.1899 6.4950 6.8521 7.5533 7.8675 8.6062 8.9208 9.1849 9.3931 9.7109 10.0129 10.4472 21.0477 21.2292 22.0870 22.4479 23.0095 23.0753 23.4358 23.4826 23.8813 24.1560 25.0445 25.3790 25.7245 25.8200 25.8978 26.4668 26.6140 26.7318 26.8377 27.0053 27.4017 27.7074 28.3528 28.7675 29.1628 30.0105 30.6981 30.8630 31.2588 31.3985 31.7622 31.8353 31.9394 32.3284 32.6768 33.1836 33.3432 33.4894 33.9375 34.0322 34.9480 35.5193 36.3969 37.6500 38.9368 39.6902 46.3050 46.7129 46.7643 47.3880 47.6594 47.7994 47.8258 47.8861 48.0166 48.0344 48.1371 48.1798 48.2631 48.3107 48.3522 48.3672 48.4435 48.4859 48.6056 48.6539 48.8481 48.9040 49.1308 49.4546 49.7313 49.8438 51.2942 51.9185 52.1447 52.6625 53.2606 53.5078 53.5985 54.1440 54.9034 64.9982 66.7586 68.1415 68.8458 69.1506 69.2860 69.4427 71.5566 72.4482 72.6640 72.9246 73.3716 74.0477 74.6899 75.0853 75.6471 76.0447 78.1073 79.2722 686.6398 689.0282 689.2912 691.2290 693.1629 695.0915 695.4392 696.9047 698.2171 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 -0.894378 0.464824 0.462155 0.503960 0.471641 0.476238 -0.865185 0.474367 -0.907048 0.508062 0.474735 0.505541 -0.907798 0.464948 -0.889243 0.482668 -0.891702 0.482310 -0.907332 0.475253 0.477623 -0.933136 0.475449 0.465704 -0.905608 0.474068 0.479151 0.482736 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 8.8944 0.5352 0.5378 0.4960 0.5284 0.5238 8.8652 0.5256 8.9070 0.4919 0.5253 0.4945 8.9078 0.5351 8.8892 0.5173 8.8917 0.5177 8.9073 0.5247 0.5224 8.9331 0.5246 0.5343 8.9056 0.5259 0.5208 0.5173 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 -0.8944 0.4648 0.4622 0.5040 0.4716 0.4762 -0.8652 0.4744 -0.9070 0.5081 0.4747 0.5055 -0.9078 0.4649 -0.8892 0.4827 -0.8917 0.4823 -0.9073 0.4753 0.4776 -0.9331 0.4754 0.4657 -0.9056 0.4741 0.4792 0.4827 1.6521 0.7685 0.8007 0.7748 0.7979 0.7584 1.6936 0.7593 1.6753 0.7667 0.7587 0.7703 1.6450 0.7684 1.7164 0.7534 1.7090 0.7888 1.6603 0.7590 0.7989 1.6667 0.8008 0.8051 1.6633 0.7606 0.7950 0.7867 1.6521 0.7685 0.8007 0.7748 0.7979 0.7584 1.6936 0.7593 1.6753 0.7667 0.7587 0.7703 1.6450 0.7684 1.7164 0.7534 1.7090 0.7888 1.6603 0.7590 0.7989 1.6667 0.8008 0.8051 1.6633 0.7606 0.7950 0.7867 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7702 0.7052 0.1528 0.5680 0.2044 0.6682 0.1283 0.7565 0.7604 0.7602 0.1606 0.5171 0.5292 0.2473 0.2419 0.7693 0.1792 0.7507 0.6281 0.6299 0.1542 0.1566 0.7589 0.6186 0.6380 0.6498 0.1651 0.7601 0.6271 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010301495 -686.975601853697 -0.52736 0.37815 -0.14921 -0.51777 0.40966 -0.10811 -1.05376 0.23519 -0.81857 0.83905 2.13270 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:-2.5444,-.126,1.8411;-2.6857,.8016,2.0534;-1.6477,-.31,2.1657;.98,.6624,1.6268;1.8347,-1.8506,-.7455;-.2466,-2.786,-.1425;-3.5162,-.2603,-2.6689;-4.2503,.2836,-2.367;1.3813,1.4746,1.1699;2.2098,1.1535,.6218;-3.1615,.2212,-3.4234;.6751,1.8301,.4984;2.7834,-1.7551,-.9699;2.8102,-1.7623,-1.9314;.2709,-.6143,2.2012;.7751,-1.0593,2.8918;.1757,-1.9203,-.1489;-.4976,-1.2929,-.5123;3.351,.7137,-.1692;4.1153,.6521,.415;3.1751,-.218,-.4739;-1.6374,-.0469,-.751;-2.3339,-.1395,-1.4444;-2.0934,-.083,.1191;-.3575,2.2697,-.473;.0897,2.4829,-1.3;-.8731,1.4425,-.6597;.2766,-1.2192,1.4195; 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 604.2950481405 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 2.381e-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 0.049 sec Total time needed 0.079 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:-2.5444,-.126,1.8411;-2.6857,.8016,2.0534;-1.6477,-.31,2.1657;.98,.6624,1.6268;1.8347,-1.8506,-.7455;-.2466,-2.786,-.1425;-3.5162,-.2603,-2.6689;-4.2503,.2836,-2.367;1.3813,1.4746,1.1699;2.2098,1.1535,.6218;-3.1615,.2212,-3.4234;.6751,1.8301,.4984;2.7834,-1.7551,-.9699;2.8102,-1.7623,-1.9314;.2709,-.6143,2.2012;.7751,-1.0593,2.8918;.1757,-1.9203,-.1489;-.4976,-1.2929,-.5123;3.351,.7137,-.1692;4.1153,.6521,.415;3.1751,-.218,-.4739;-1.6374,-.0469,-.751;-2.3339,-.1395,-1.4444;-2.0934,-.083,.1191;-.3575,2.2697,-.473;.0897,2.4829,-1.3;-.8731,1.4425,-.6597;.2766,-1.2192,1.4195; 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 2005 GEPOL Volume 1051.6509 GEPOL Surface-area 847.4413 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04328892 604.29504814 -1291.33833706 -2136.75096912 845.41263207 -0.14220273 -1369.67028218 682.62699326 2.00646956 44.999946513157 44.999946513157 89.999893026314 -45.136783682420 -4.028184899544 -49.164968581964 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 -531.4415 -530.7877 -530.6364 -530.6086 -530.5636 -530.5558 -530.3312 -530.2944 -530.2713 -31.9320 -30.8603 -30.7220 -30.6413 -30.5282 -30.3377 -30.2059 -30.0261 -29.7810 -17.2295 -17.1126 -16.7529 -16.4345 -16.3097 -16.2592 -16.2395 -16.1242 -16.0508 -15.8880 -13.6637 -13.4708 -13.1777 -12.7492 -12.6265 -12.4639 -12.3068 -12.0389 -11.7318 -10.6728 -10.5747 -10.4548 -10.4296 -10.4054 -10.2068 -10.1987 -10.1388 2.7651 3.7546 4.0859 4.3301 4.6929 4.8740 5.2671 6.1895 6.4940 6.8518 7.5589 7.8676 8.6068 8.9206 9.1859 9.3899 9.7071 10.0116 10.4509 21.0500 21.2168 22.0967 22.4522 23.0037 23.0779 23.4337 23.4916 23.8833 24.1533 25.0442 25.3793 25.7152 25.8177 25.8832 26.4653 26.6121 26.7350 26.8388 26.9945 27.3984 27.7082 28.3538 28.7590 29.1603 30.0278 30.6782 30.8775 31.2653 31.3918 31.7645 31.8367 31.9456 32.3243 32.6701 33.1732 33.3434 33.4862 33.9353 34.0292 34.9597 35.5061 36.3913 37.6484 38.9434 39.6937 46.3016 46.7205 46.7674 47.3923 47.6640 47.7997 47.8296 47.8894 48.0111 48.0333 48.1363 48.1811 48.2657 48.3132 48.3571 48.3648 48.4425 48.4857 48.6062 48.6573 48.8558 48.9068 49.1381 49.4642 49.7354 49.8461 51.2934 51.9193 52.1360 52.6560 53.2615 53.5022 53.5992 54.1208 54.9027 64.9887 66.7703 68.1417 68.8496 69.1429 69.2885 69.4367 71.5531 72.4395 72.6502 72.9215 73.3740 74.0447 74.6815 75.0985 75.6553 76.0239 78.1058 79.2772 686.6408 689.0231 689.2905 691.2400 693.1697 695.0850 695.4432 696.9058 698.2267 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 -0.894432 0.464750 0.462228 0.504041 0.471635 0.476342 -0.864929 0.474246 -0.907061 0.507935 0.474601 0.505491 -0.907857 0.464954 -0.889240 0.482761 -0.891920 0.482476 -0.907510 0.475268 0.477597 -0.933105 0.475381 0.465816 -0.905652 0.474130 0.479244 0.482806 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 8.8944 0.5352 0.5378 0.4960 0.5284 0.5237 8.8649 0.5258 8.9071 0.4921 0.5254 0.4945 8.9079 0.5350 8.8892 0.5172 8.8919 0.5175 8.9075 0.5247 0.5224 8.9331 0.5246 0.5342 8.9057 0.5259 0.5208 0.5172 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 -0.8944 0.4648 0.4622 0.5040 0.4716 0.4763 -0.8649 0.4742 -0.9071 0.5079 0.4746 0.5055 -0.9079 0.4650 -0.8892 0.4828 -0.8919 0.4825 -0.9075 0.4753 0.4776 -0.9331 0.4754 0.4658 -0.9057 0.4741 0.4792 0.4828 1.6521 0.7686 0.8007 0.7747 0.7979 0.7583 1.6939 0.7594 1.6752 0.7668 0.7589 0.7702 1.6449 0.7684 1.7166 0.7533 1.7089 0.7886 1.6600 0.7590 0.7990 1.6668 0.8009 0.8051 1.6634 0.7605 0.7949 0.7866 1.6521 0.7686 0.8007 0.7747 0.7979 0.7583 1.6939 0.7594 1.6752 0.7668 0.7589 0.7702 1.6449 0.7684 1.7166 0.7533 1.7089 0.7886 1.6600 0.7590 0.7990 1.6668 0.8009 0.8051 1.6634 0.7605 0.7949 0.7866 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7703 0.7048 0.1530 0.5681 0.2042 0.6679 0.1286 0.7564 0.7604 0.7603 0.1607 0.5172 0.5288 0.2473 0.2422 0.7693 0.1794 0.7506 0.6282 0.6296 0.1542 0.1567 0.7589 0.6184 0.6381 0.6494 0.1653 0.7600 0.6268 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010303807 -686.975633108623 -0.53882 0.37556 -0.16326 -0.52230 0.40801 -0.11429 -1.03797 0.23723 -0.80074 0.82517 2.09742 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:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3511,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.281,-1.2225,1.4218; 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 603.8621603786 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 2.368e-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 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3511,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.281,-1.2225,1.4218; 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 2004 GEPOL Volume 1052.2606 GEPOL Surface-area 848.1545 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04313304 603.86216038 -1290.90529342 -2135.90351755 844.99822413 -0.14198329 -1369.67312412 682.62999108 2.00646491 44.999949033484 44.999949033484 89.999898066969 -45.137115030076 -4.027972817875 -49.165087847951 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 -531.4309 -530.7968 -530.6215 -530.6144 -530.5643 -530.5516 -530.3361 -530.3050 -530.2733 -31.9275 -30.8572 -30.7137 -30.6482 -30.5249 -30.3371 -30.2140 -30.0245 -29.7939 -17.2244 -17.1088 -16.7557 -16.4385 -16.3358 -16.2640 -16.2250 -16.1378 -16.0581 -15.8898 -13.6682 -13.4617 -13.1749 -12.7386 -12.6193 -12.4619 -12.3047 -12.0257 -11.7301 -10.6752 -10.5770 -10.4544 -10.4331 -10.4070 -10.2112 -10.1998 -10.1440 2.7597 3.7514 4.0864 4.3290 4.6910 4.8692 5.2702 6.1903 6.4684 6.8559 7.5368 7.8678 8.6135 8.9061 9.1700 9.3756 9.6859 10.0014 10.4736 21.0504 21.2141 22.1057 22.4809 22.9997 23.0956 23.4390 23.4973 23.8982 24.1550 25.0313 25.3716 25.7058 25.8320 25.8918 26.4565 26.6189 26.7314 26.8494 26.9933 27.3832 27.6998 28.3472 28.7671 29.1454 29.9941 30.6739 30.8730 31.2383 31.3147 31.7711 31.8338 31.9596 32.3056 32.6741 33.1836 33.3147 33.4627 33.9455 34.0299 34.9342 35.4814 36.3803 37.6304 38.9348 39.7022 46.2799 46.7316 46.7704 47.3914 47.6785 47.7964 47.8307 47.8914 48.0070 48.0284 48.1348 48.1811 48.2776 48.3163 48.3561 48.3633 48.4455 48.4781 48.5992 48.6510 48.8591 48.8983 49.1481 49.4804 49.7429 49.8461 51.2985 51.9320 52.1487 52.6666 53.2703 53.5423 53.6072 54.1227 54.9042 64.9817 66.7117 68.1296 68.8690 69.1831 69.2691 69.4085 71.5074 72.4201 72.5902 72.8878 73.3501 74.0725 74.6044 75.0630 75.7148 75.9545 78.1333 79.3277 686.6207 689.0125 689.2646 691.1873 693.1506 695.0279 695.5016 696.8197 698.2490 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 -0.894226 0.464846 0.462157 0.504144 0.471991 0.476524 -0.865641 0.473899 -0.907426 0.507806 0.474156 0.505509 -0.908130 0.465124 -0.888738 0.482937 -0.891537 0.482166 -0.908207 0.475135 0.478147 -0.932027 0.474626 0.465867 -0.905341 0.474345 0.479296 0.482598 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 8.8942 0.5352 0.5378 0.4959 0.5280 0.5235 8.8656 0.5261 8.9074 0.4922 0.5258 0.4945 8.9081 0.5349 8.8887 0.5171 8.8915 0.5178 8.9082 0.5249 0.5219 8.9320 0.5254 0.5341 8.9053 0.5257 0.5207 0.5174 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 -0.8942 0.4648 0.4622 0.5041 0.4720 0.4765 -0.8656 0.4739 -0.9074 0.5078 0.4742 0.5055 -0.9081 0.4651 -0.8887 0.4829 -0.8915 0.4822 -0.9082 0.4751 0.4781 -0.9320 0.4746 0.4659 -0.9053 0.4743 0.4793 0.4826 1.6522 0.7686 0.8006 0.7745 0.7976 0.7581 1.6919 0.7598 1.6747 0.7669 0.7593 0.7700 1.6447 0.7682 1.7170 0.7531 1.7091 0.7888 1.6589 0.7592 0.7985 1.6677 0.8017 0.8050 1.6638 0.7603 0.7949 0.7868 1.6522 0.7686 0.8006 0.7745 0.7976 0.7581 1.6919 0.7598 1.6747 0.7669 0.7593 0.7700 1.6447 0.7682 1.7170 0.7531 1.7091 0.7888 1.6589 0.7592 0.7985 1.6677 0.8017 0.8050 1.6638 0.7603 0.7949 0.7868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7702 0.7055 0.1527 0.5683 0.2038 0.6670 0.1291 0.7563 0.7608 0.7607 0.1583 0.5168 0.5284 0.2477 0.2425 0.7690 0.1803 0.7505 0.6300 0.6314 0.1526 0.1552 0.7590 0.6169 0.6412 0.6498 0.1649 0.7598 0.6272 0 1 0 2 0 23 3 8 3 14 4 12 4 16 5 16 6 7 6 10 6 22 8 9 8 11 9 18 11 24 12 13 12 20 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010286095 -686.975648465736 -0.54015 0.38342 -0.15672 -0.52985 0.40371 -0.12614 -1.03693 0.24559 -0.79134 0.81651 2.07541 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:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3511,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.281,-1.2225,1.4218; 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 603.8621603786 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 2.368e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.037 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:-2.5451,-.1232,1.8444;-2.6873,.8046,2.058;-1.6479,-.3076,2.1683;.9803,.6657,1.6302;1.833,-1.8454,-.7409;-.2478,-2.7968,-.1452;-3.5242,-.2586,-2.6804;-4.2609,.2841,-2.3792;1.3852,1.4753,1.1711;2.2128,1.1494,.6243;-3.1715,.2195,-3.4379;.6808,1.8306,.4974;2.7822,-1.7471,-.9652;2.8141,-1.7635,-1.926;.2763,-.6148,2.2004;.7803,-1.0578,2.8921;.1747,-1.9316,-.1515;-.4981,-1.3037,-.5127;3.3511,.7146,-.1711;4.1189,.6555,.4075;3.1709,-.2157,-.4738;-1.6387,-.0464,-.7494;-2.3335,-.1361,-1.4427;-2.0954,-.083,.1204;-.3543,2.2699,-.4674;.0912,2.4859,-1.2942;-.8696,1.4433,-.6557;.281,-1.2225,1.4218; 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 2004 GEPOL Volume 1052.2606 GEPOL Surface-area 848.1545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04311444 603.86216038 -1290.90527482 -2135.90219464 844.99691982 -0.14198394 -1369.67162775 682.62851331 2.00646706 44.999949034117 44.999949034117 89.999898068234 -45.137076968894 -4.027971379661 -49.165048348555 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 -531.4337 -530.7919 -530.6264 -530.6102 -530.5610 -530.5462 -530.3389 -530.3003 -530.2724 -31.9276 -30.8559 -30.7130 -30.6467 -30.5246 -30.3375 -30.2131 -30.0238 -29.7927 -17.2242 -17.1088 -16.7544 -16.4372 -16.3341 -16.2629 -16.2254 -16.1380 -16.0578 -15.8899 -13.6671 -13.4612 -13.1744 -12.7386 -12.6193 -12.4612 -12.3049 -12.0250 -11.7296 -10.6743 -10.5754 -10.4531 -10.4324 -10.4070 -10.2111 -10.2008 -10.1432 2.7600 3.7513 4.0866 4.3296 4.6917 4.8691 5.2709 6.1900 6.4688 6.8566 7.5367 7.8683 8.6144 8.9065 9.1707 9.3761 9.6865 10.0019 10.4740 21.0507 21.2146 22.1060 22.4813 23.0000 23.0958 23.4393 23.4974 23.8985 24.1555 25.0317 25.3714 25.7059 25.8319 25.8919 26.4564 26.6190 26.7320 26.8499 26.9935 27.3834 27.6998 28.3477 28.7678 29.1459 29.9947 30.6750 30.8736 31.2386 31.3148 31.7720 31.8333 31.9600 32.3066 32.6756 33.1843 33.3158 33.4628 33.9460 34.0309 34.9347 35.4819 36.3808 37.6309 38.9356 39.7025 46.2801 46.7317 46.7703 47.3921 47.6783 47.7974 47.8314 47.8927 48.0079 48.0291 48.1354 48.1821 48.2780 48.3166 48.3566 48.3636 48.4460 48.4782 48.5995 48.6514 48.8587 48.8984 49.1480 49.4810 49.7432 49.8461 51.2993 51.9326 52.1492 52.6673 53.2711 53.5431 53.6080 54.1235 54.9036 64.9815 66.7108 68.1303 68.8699 69.1845 69.2699 69.4092 71.5079 72.4203 72.5905 72.8873 73.3506 74.0726 74.6053 75.0637 75.7159 75.9556 78.1336 79.3281 686.6207 689.0137 689.2649 691.1865 693.1522 695.0316 695.5044 696.8228 698.2484 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 -0.894260 0.464868 0.462151 0.504151 0.471983 0.476523 -0.865719 0.473875 -0.907511 0.507781 0.474164 0.505522 -0.908159 0.465155 -0.888625 0.482920 -0.891449 0.482104 -0.908152 0.475104 0.478173 -0.931878 0.474550 0.465847 -0.905280 0.474345 0.479271 0.482544 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 8.8943 0.5351 0.5378 0.4958 0.5280 0.5235 8.8657 0.5261 8.9075 0.4922 0.5258 0.4945 8.9082 0.5348 8.8886 0.5171 8.8914 0.5179 8.9082 0.5249 0.5218 8.9319 0.5254 0.5342 8.9053 0.5257 0.5207 0.5175 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 -0.8943 0.4649 0.4622 0.5042 0.4720 0.4765 -0.8657 0.4739 -0.9075 0.5078 0.4742 0.5055 -0.9082 0.4652 -0.8886 0.4829 -0.8914 0.4821 -0.9082 0.4751 0.4782 -0.9319 0.4746 0.4658 -0.9053 0.4743 0.4793 0.4825 1.6522 0.7685 0.8006 0.7745 0.7976 0.7581 1.6918 0.7598 1.6745 0.7669 0.7593 0.7700 1.6447 0.7682 1.7171 0.7531 1.7092 0.7889 1.6590 0.7592 0.7985 1.6678 0.8018 0.8050 1.6639 0.7603 0.7949 0.7869 1.6522 0.7685 0.8006 0.7745 0.7976 0.7581 1.6918 0.7598 1.6745 0.7669 0.7593 0.7700 1.6447 0.7682 1.7171 0.7531 1.7092 0.7889 1.6590 0.7592 0.7985 1.6678 0.8018 0.8050 1.6639 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