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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2867,-1.8804,-1.3129;.909,-1.2671,-.8366;.7983,-2.2375,-2.0468;-.2365,1.0046,-2.3118;1.0061,-3.8126,.9959;1.1989,.0443,.735;1.3303,1.9768,-1.7701;1.9828,2.4588,-2.2871;.0051,3.5778,-.0083;-.7368,2.9424,.0655;.919,2.6368,-1.1676;.504,3.4456,.8044;.0939,-3.7476,.6962;.1357,-3.1301,-.0653;-1.0344,.4504,-2.2689;-.6891,-.4203,-1.9982;1.8248,-.1553,.001;1.7601,.612,-.5974;-1.8193,1.519,.0913;-1.6274,1.0981,-.7807;-2.7725,1.6463,.1262;-1.0367,-2.1363,2.5927;-.6083,-2.3753,3.4201;-.6389,-2.7386,1.925;-.0356,.3379,1.9345;-.3873,-.5456,2.1763;-.7223,.7319,1.3689; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 594.4153063553 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 3.228e-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 0.008 sec Total time needed 0.016 sec 0 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 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2867,-1.8804,-1.3129;.909,-1.2671,-.8366;.7983,-2.2375,-2.0468;-.2365,1.0046,-2.3118;1.0061,-3.8126,.9959;1.1989,.0443,.735;1.3303,1.9768,-1.7701;1.9828,2.4588,-2.2871;.0051,3.5778,-.0083;-.7368,2.9424,.0655;.919,2.6368,-1.1676;.504,3.4456,.8044;.0939,-3.7476,.6962;.1357,-3.1301,-.0653;-1.0344,.4504,-2.2689;-.6891,-.4203,-1.9982;1.8248,-.1553,.001;1.7601,.612,-.5974;-1.8193,1.519,.0913;-1.6274,1.0981,-.7807;-2.7725,1.6463,.1262;-1.0367,-2.1363,2.5927;-.6083,-2.3753,3.4201;-.6389,-2.7386,1.925;-.0356,.3379,1.9345;-.3873,-.5456,2.1763;-.7223,.7319,1.3689; 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 1962 GEPOL Volume 1047.7734 GEPOL Surface-area 835.6067 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59038655 594.41530636 -1281.00569291 -2131.26148496 850.25579205 -0.07261369 -1368.86785789 682.27747134 2.00632135 45.000012390280 45.000012390280 90.000024780560 -45.100019658753 -4.021853264046 -49.121872922799 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3060 -530.2976 -530.2404 -530.1522 -530.0949 -530.0030 -529.9805 -529.7779 -529.6950 -30.5611 -30.3844 -30.1928 -30.1369 -29.9583 -29.9151 -29.7221 -29.5352 -29.3342 -16.3037 -16.1025 -16.0282 -15.8703 -15.8068 -15.7625 -15.6755 -15.6549 -15.6180 -13.2670 -13.0785 -12.8327 -12.4814 -12.3786 -12.1026 -11.9066 -11.8367 -11.3797 -10.1927 -10.1524 -10.0588 -10.0494 -9.9956 -9.9518 -9.8787 -9.7931 -9.6376 2.8227 3.8042 4.3566 4.6510 5.1316 5.3689 6.0987 6.3888 7.3282 7.8687 8.1117 8.4146 9.1101 9.1498 9.3216 9.5835 9.8910 10.0196 22.3745 22.6124 22.9869 23.2077 23.3183 23.7219 23.9526 24.4772 24.8878 25.1843 25.2234 25.3021 25.8055 26.4396 26.7317 26.9467 27.1209 27.4098 27.7019 27.8471 28.2580 28.5985 28.8643 29.5521 29.6463 29.8332 30.5539 31.1601 31.4922 31.7520 31.9817 32.6087 32.7599 32.9379 33.0754 33.3643 33.7472 34.1073 34.7135 35.5572 36.3049 37.5907 38.3434 39.5759 40.1360 46.3726 47.5295 47.8060 48.1597 48.2607 48.2931 48.3631 48.4476 48.4814 48.5115 48.5519 48.6159 48.6862 48.7307 48.7671 48.7745 48.8926 48.9866 49.0489 49.0752 49.1971 49.2319 49.3758 49.4624 50.1061 50.8914 51.6708 52.3890 53.2251 53.2555 53.4254 54.0460 54.5470 54.7224 55.1594 56.0131 67.7896 67.8815 68.2843 69.2802 69.4288 69.6559 69.6967 70.5095 71.7245 73.2962 73.9116 74.2425 74.3686 74.6561 75.0641 75.2163 75.5874 75.9759 686.7640 689.1182 689.9308 692.3403 693.9840 694.9480 695.4849 695.7722 696.8907 -0.0000000 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 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 -0.901012 0.465949 0.466061 0.451698 0.458009 0.451298 -0.900134 0.467934 -0.908171 0.463279 0.463936 0.460111 -0.911651 0.463112 -0.928533 0.453038 -0.950268 0.451138 -0.899248 0.466717 0.470360 -0.916541 0.456859 0.457445 -0.952980 0.450480 0.451116 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 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 8.9010 0.5341 0.5339 0.5483 0.5420 0.5487 8.9001 0.5321 8.9082 0.5367 0.5361 0.5399 8.9117 0.5369 8.9285 0.5470 8.9503 0.5489 8.8992 0.5333 0.5296 8.9165 0.5431 0.5426 8.9530 0.5495 0.5489 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 -0.9010 0.4659 0.4661 0.4517 0.4580 0.4513 -0.9001 0.4679 -0.9082 0.4633 0.4639 0.4601 -0.9117 0.4631 -0.9285 0.4530 -0.9503 0.4511 -0.8992 0.4667 0.4704 -0.9165 0.4569 0.4574 -0.9530 0.4505 0.4511 1.6847 0.8111 0.7673 0.8148 0.7748 0.8254 1.6757 0.7666 1.6372 0.8078 0.8089 0.7731 1.6320 0.8096 1.6181 0.8169 1.5932 0.8202 1.6833 0.8080 0.7642 1.6208 0.7752 0.8180 1.5834 0.8258 0.8172 1.6847 0.8111 0.7673 0.8148 0.7748 0.8254 1.6757 0.7666 1.6372 0.8078 0.8089 0.7731 1.6320 0.8096 1.6181 0.8169 1.5932 0.8202 1.6833 0.8080 0.7642 1.6208 0.7752 0.8180 1.5834 0.8258 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6134 0.7665 0.1415 0.1212 0.1905 0.1069 0.7073 0.7751 0.6605 0.1661 0.7641 0.6462 0.1243 0.6732 0.1606 0.7734 0.1346 0.6680 0.1576 0.6962 0.1710 0.6935 0.6348 0.7618 0.1144 0.7767 0.6607 0.1541 0.6721 0.6994 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 9 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 26 21 22 21 23 21 25 24 25 24 26 -0.010226561 -686.521921259974 1.30268 -0.08156 1.22112 0.17410 0.09409 0.26819 -0.32052 -0.21842 -0.53894 1.36144 3.46052 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2873,-1.8773,-1.3142;.9099,-1.2661,-.8352;.802,-2.2378,-2.044;-.236,1.005,-2.3115;.9946,-3.8286,.9941;1.1989,.0453,.7375;1.3297,1.9752,-1.7691;1.9809,2.4573,-2.2875;.0029,3.577,-.0106;-.7375,2.9395,.0618;.9191,2.6346,-1.1652;.5017,3.4478,.8025;.085,-3.7405,.6916;.1448,-3.1218,-.0668;-1.034,.4509,-2.2678;-.6884,-.4193,-1.9958;1.8249,-.1555,.0037;1.7596,.6109,-.5959;-1.8189,1.5194,.0916;-1.6264,1.0926,-.7778;-2.7725,1.6402,.129;-1.0344,-2.1336,2.5921;-.6026,-2.3729,3.4175;-.6392,-2.7354,1.923;-.0349,.3403,1.9349;-.3852,-.5442,2.1752;-.7213,.7331,1.3681; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 594.7240811415 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 3.218e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.036 sec 0 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 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2873,-1.8773,-1.3142;.9099,-1.2661,-.8352;.802,-2.2378,-2.044;-.236,1.005,-2.3115;.9946,-3.8286,.9941;1.1989,.0453,.7375;1.3297,1.9752,-1.7691;1.9809,2.4573,-2.2875;.0029,3.577,-.0106;-.7375,2.9395,.0618;.9191,2.6346,-1.1652;.5017,3.4478,.8025;.085,-3.7405,.6916;.1448,-3.1218,-.0668;-1.034,.4509,-2.2678;-.6884,-.4193,-1.9958;1.8249,-.1555,.0037;1.7596,.6109,-.5959;-1.8189,1.5194,.0916;-1.6264,1.0926,-.7778;-2.7725,1.6402,.129;-1.0344,-2.1336,2.5921;-.6026,-2.3729,3.4175;-.6392,-2.7354,1.923;-.0349,.3403,1.9349;-.3852,-.5442,2.1752;-.7213,.7331,1.3681; 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 1962 GEPOL Volume 1047.2506 GEPOL Surface-area 834.8604 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59046955 594.72408114 -1281.31455069 -2131.88010698 850.56555629 -0.07275916 -1368.87265058 682.28218103 2.00631453 45.000012818879 45.000012818879 90.000025637758 -45.100851489578 -4.022098750738 -49.122950240315 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3055 -530.3014 -530.2393 -530.1475 -530.0870 -529.9997 -529.9734 -529.7774 -529.6943 -30.5640 -30.3890 -30.1932 -30.1379 -29.9576 -29.9146 -29.7202 -29.5341 -29.3327 -16.3086 -16.1065 -16.0321 -15.8703 -15.8098 -15.7667 -15.6744 -15.6526 -15.6174 -13.2698 -13.0795 -12.8296 -12.4811 -12.3826 -12.1004 -11.9059 -11.8353 -11.3789 -10.1941 -10.1503 -10.0625 -10.0487 -9.9943 -9.9495 -9.8747 -9.7921 -9.6366 2.8267 3.8097 4.3606 4.6540 5.1346 5.3676 6.1024 6.3945 7.3331 7.8817 8.1317 8.4238 9.1191 9.1654 9.3426 9.5891 9.9047 10.0321 22.3676 22.6206 22.9804 23.2050 23.3198 23.7222 23.9513 24.4713 24.8800 25.1893 25.2242 25.3034 25.8082 26.4491 26.7395 26.9521 27.1166 27.4086 27.7029 27.8456 28.2523 28.5997 28.8712 29.5570 29.6558 29.8326 30.5675 31.1701 31.5077 31.7733 31.9901 32.6355 32.7871 32.9446 33.0784 33.3657 33.7418 34.1132 34.7139 35.5687 36.3223 37.6092 38.3456 39.5842 40.1444 46.3766 47.5474 47.8130 48.1604 48.2640 48.2956 48.3602 48.4477 48.4796 48.5093 48.5497 48.6109 48.6848 48.7321 48.7688 48.7769 48.8966 48.9891 49.0500 49.0727 49.1959 49.2381 49.3754 49.4651 50.1007 50.9028 51.6694 52.3864 53.2268 53.2522 53.4139 54.0436 54.5403 54.7207 55.1522 56.0205 67.8408 67.9301 68.3115 69.3037 69.4939 69.6722 69.7021 70.5242 71.7347 73.3003 73.9429 74.2913 74.3856 74.6743 75.1016 75.2899 75.5855 75.9879 686.7718 689.1557 689.9419 692.3707 694.0044 695.0147 695.5072 695.7960 696.9015 0.0000000 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 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 -0.900944 0.466178 0.466194 0.451646 0.458041 0.451329 -0.900189 0.467939 -0.908466 0.463485 0.463954 0.460138 -0.911962 0.463222 -0.928793 0.453261 -0.950365 0.451142 -0.899208 0.466816 0.470460 -0.916807 0.456740 0.457686 -0.953105 0.450511 0.451098 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 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 8.9009 0.5338 0.5338 0.5484 0.5420 0.5487 8.9002 0.5321 8.9085 0.5365 0.5360 0.5399 8.9120 0.5368 8.9288 0.5467 8.9504 0.5489 8.8992 0.5332 0.5295 8.9168 0.5433 0.5423 8.9531 0.5495 0.5489 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 -0.9009 0.4662 0.4662 0.4516 0.4580 0.4513 -0.9002 0.4679 -0.9085 0.4635 0.4640 0.4601 -0.9120 0.4632 -0.9288 0.4533 -0.9504 0.4511 -0.8992 0.4668 0.4705 -0.9168 0.4567 0.4577 -0.9531 0.4505 0.4511 1.6851 0.8108 0.7671 0.8149 0.7747 0.8254 1.6757 0.7666 1.6369 0.8077 0.8089 0.7731 1.6315 0.8096 1.6180 0.8167 1.5932 0.8201 1.6836 0.8079 0.7642 1.6205 0.7753 0.8178 1.5834 0.8258 0.8173 1.6851 0.8108 0.7671 0.8149 0.7747 0.8254 1.6757 0.7666 1.6369 0.8077 0.8089 0.7731 1.6315 0.8096 1.6180 0.8167 1.5932 0.8201 1.6836 0.8079 0.7642 1.6205 0.7753 0.8178 1.5834 0.8258 0.8173 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6129 0.7665 0.1425 0.1213 0.1908 0.1073 0.7071 0.7751 0.6601 0.1665 0.7641 0.6458 0.1243 0.6725 0.1610 0.7733 0.1351 0.6670 0.1581 0.6959 0.1712 0.6935 0.6344 0.7617 0.1147 0.7768 0.6601 0.1544 0.6718 0.6992 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 9 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 26 21 22 21 23 21 25 24 25 24 26 -0.010235764 -686.521896134457 1.32119 -0.08226 1.23893 0.14030 0.09277 0.23307 -0.31254 -0.22057 -0.53311 1.36875 3.47909 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3295,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4509,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6397,-2.7317,1.9189;-.0331,.3432,1.9354;-.3841,-.541,2.1761;-.7194,.7358,1.368; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.1040096423 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 3.204e-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 0.025 sec Total time needed 0.035 sec 0 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 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3295,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4509,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6397,-2.7317,1.9189;-.0331,.3432,1.9354;-.3841,-.541,2.1761;-.7194,.7358,1.368; 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 1962 GEPOL Volume 1046.5826 GEPOL Surface-area 834.0925 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59062764 595.10400964 -1281.69463728 -2132.64549860 850.95086132 -0.07271179 -1368.87476231 682.28413468 2.00631188 45.000008580264 45.000008580264 90.000017160527 -45.101275263059 -4.022371456471 -49.123646719530 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3074 -530.3050 -530.2379 -530.1435 -530.0795 -529.9981 -529.9710 -529.7741 -529.6908 -30.5666 -30.3913 -30.1931 -30.1368 -29.9554 -29.9133 -29.7163 -29.5308 -29.3289 -16.3157 -16.1081 -16.0348 -15.8778 -15.8119 -15.7645 -15.6742 -15.6516 -15.6149 -13.2733 -13.0831 -12.8326 -12.4787 -12.3817 -12.0972 -11.9031 -11.8344 -11.3743 -10.1935 -10.1508 -10.0625 -10.0470 -9.9895 -9.9488 -9.8720 -9.7904 -9.6342 2.8319 3.8141 4.3640 4.6577 5.1370 5.3693 6.1093 6.3984 7.3403 7.8913 8.1457 8.4340 9.1295 9.1839 9.3598 9.6000 9.9225 10.0469 22.3635 22.6195 22.9775 23.2019 23.3192 23.7191 23.9426 24.4680 24.8765 25.1827 25.2188 25.2952 25.8075 26.4371 26.7442 26.9566 27.1097 27.4093 27.7024 27.8385 28.2498 28.6099 28.8759 29.5640 29.6788 29.8430 30.5803 31.1767 31.5286 31.7982 32.0085 32.6588 32.8143 32.9462 33.0843 33.3629 33.7314 34.1239 34.7275 35.5847 36.3156 37.6077 38.3564 39.5725 40.1408 46.3893 47.5675 47.8168 48.1665 48.2674 48.2984 48.3609 48.4504 48.4768 48.5079 48.5512 48.6093 48.6851 48.7349 48.7682 48.7774 48.8969 48.9903 49.0513 49.0784 49.1971 49.2341 49.3806 49.4680 50.1082 50.9019 51.6777 52.3818 53.2228 53.2575 53.4141 54.0355 54.5319 54.7111 55.1446 56.0236 67.8625 67.9536 68.3306 69.3310 69.5192 69.6984 69.7241 70.5520 71.7643 73.3463 73.9758 74.3086 74.4168 74.7179 75.1207 75.3314 75.6228 76.0316 686.7817 689.1840 689.9586 692.3968 694.0285 695.0615 695.5290 695.8274 696.9287 -0.0000000 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 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 -0.900988 0.466365 0.466322 0.451662 0.457979 0.451374 -0.900282 0.467925 -0.908637 0.463699 0.464076 0.460129 -0.912275 0.463547 -0.928941 0.453355 -0.950506 0.451159 -0.899327 0.467001 0.470531 -0.917105 0.456699 0.457825 -0.953338 0.450570 0.451179 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 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 8.9010 0.5336 0.5337 0.5483 0.5420 0.5486 8.9003 0.5321 8.9086 0.5363 0.5359 0.5399 8.9123 0.5365 8.9289 0.5466 8.9505 0.5488 8.8993 0.5330 0.5295 8.9171 0.5433 0.5422 8.9533 0.5494 0.5488 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 -0.9010 0.4664 0.4663 0.4517 0.4580 0.4514 -0.9003 0.4679 -0.9086 0.4637 0.4641 0.4601 -0.9123 0.4635 -0.9289 0.4534 -0.9505 0.4512 -0.8993 0.4670 0.4705 -0.9171 0.4567 0.4578 -0.9533 0.4506 0.4512 1.6853 0.8106 0.7670 0.8149 0.7748 0.8255 1.6757 0.7666 1.6368 0.8076 0.8088 0.7731 1.6312 0.8093 1.6179 0.8167 1.5931 0.8201 1.6837 0.8077 0.7641 1.6202 0.7753 0.8177 1.5833 0.8258 0.8173 1.6853 0.8106 0.7670 0.8149 0.7748 0.8255 1.6757 0.7666 1.6368 0.8076 0.8088 0.7731 1.6312 0.8093 1.6179 0.8167 1.5931 0.8201 1.6837 0.8077 0.7641 1.6202 0.7753 0.8177 1.5833 0.8258 0.8173 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6121 0.7663 0.1432 0.1215 0.1913 0.1076 0.7068 0.7752 0.6596 0.1671 0.7641 0.6454 0.1243 0.6719 0.1613 0.7733 0.1354 0.6660 0.1587 0.6956 0.1717 0.6934 0.6337 0.7616 0.1150 0.7768 0.6593 0.1547 0.6714 0.6988 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 9 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 26 21 22 21 23 21 25 24 25 24 26 -0.010246318 -686.521908213466 1.32142 -0.08298 1.23845 0.13880 0.09198 0.23078 -0.31706 -0.22309 -0.54015 1.37068 3.48400 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3295,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4509,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6397,-2.7317,1.9189;-.0331,.3432,1.9354;-.3841,-.541,2.1761;-.7194,.7358,1.368; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 595.1040096423 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 3.204e-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 0.014 sec Total time needed 0.024 sec 0 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 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.2927,-1.8754,-1.3131;.9143,-1.2622,-.8351;.8091,-2.2378,-2.0407;-.2361,1.0047,-2.3088;.9823,-3.8406,.9864;1.1993,.0456,.7412;1.3295,1.9721,-1.7672;1.9786,2.4543,-2.2882;-.0008,3.5741,-.0139;-.7405,2.9357,.0613;.9156,2.6328,-1.1666;.4988,3.4509,.7996;.0734,-3.7372,.6864;.1384,-3.1128,-.067;-1.0327,.4483,-2.2652;-.6843,-.421,-1.9939;1.8265,-.1551,.0081;1.7608,.6109,-.5919;-1.8176,1.5165,.0923;-1.6258,1.095,-.78;-2.7718,1.6312,.1345;-1.0303,-2.1301,2.5913;-.5929,-2.37,3.4135;-.6397,-2.7317,1.9189;-.0331,.3432,1.9354;-.3841,-.541,2.1761;-.7194,.7358,1.368; 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 1962 GEPOL Volume 1046.5826 GEPOL Surface-area 834.0925 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59062783 595.10400964 -1281.69463747 -2132.64559289 850.95095542 -0.07271357 -1368.87488473 682.28425690 2.00631170 45.000008582554 45.000008582554 90.000017165107 -45.101278659427 -4.022371969516 -49.123650628943 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3069 -530.3029 -530.2384 -530.1447 -530.0824 -529.9987 -529.9708 -529.7756 -529.6915 -30.5668 -30.3915 -30.1933 -30.1371 -29.9558 -29.9137 -29.7167 -29.5310 -29.3292 -16.3159 -16.1081 -16.0348 -15.8782 -15.8124 -15.7648 -15.6747 -15.6519 -15.6151 -13.2735 -13.0832 -12.8327 -12.4790 -12.3815 -12.0977 -11.9032 -11.8345 -11.3744 -10.1934 -10.1508 -10.0622 -10.0474 -9.9900 -9.9490 -9.8720 -9.7906 -9.6343 2.8318 3.8139 4.3639 4.6576 5.1370 5.3693 6.1091 6.3984 7.3402 7.8913 8.1455 8.4339 9.1292 9.1837 9.3593 9.5998 9.9222 10.0468 22.3633 22.6194 22.9774 23.2018 23.3190 23.7190 23.9424 24.4675 24.8763 25.1824 25.2185 25.2950 25.8073 26.4369 26.7436 26.9564 27.1094 27.4090 27.7021 27.8382 28.2496 28.6099 28.8758 29.5639 29.6787 29.8429 30.5802 31.1766 31.5283 31.7979 32.0083 32.6586 32.8140 32.9460 33.0844 33.3628 33.7313 34.1238 34.7273 35.5846 36.3154 37.6075 38.3561 39.5722 40.1406 46.3891 47.5673 47.8166 48.1664 48.2672 48.2983 48.3609 48.4501 48.4768 48.5079 48.5511 48.6091 48.6850 48.7346 48.7679 48.7767 48.8969 48.9901 49.0511 49.0783 49.1968 49.2339 49.3802 49.4678 50.1079 50.9016 51.6776 52.3817 53.2226 53.2573 53.4140 54.0352 54.5317 54.7111 55.1446 56.0235 67.8623 67.9533 68.3305 69.3309 69.5191 69.6985 69.7240 70.5519 71.7640 73.3460 73.9755 74.3085 74.4165 74.7175 75.1205 75.3310 75.6229 76.0314 686.7814 689.1832 689.9585 692.3966 694.0279 695.0605 695.5287 695.8274 696.9282 -0.0000000 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 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 -0.900959 0.466370 0.466313 0.451672 0.458013 0.451392 -0.900289 0.467931 -0.908665 0.463704 0.464082 0.460149 -0.912344 0.463573 -0.928968 0.453361 -0.950537 0.451164 -0.899326 0.467007 0.470538 -0.917109 0.456681 0.457845 -0.953372 0.450578 0.451195 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 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 8.9010 0.5336 0.5337 0.5483 0.5420 0.5486 8.9003 0.5321 8.9087 0.5363 0.5359 0.5399 8.9123 0.5364 8.9290 0.5466 8.9505 0.5488 8.8993 0.5330 0.5295 8.9171 0.5433 0.5422 8.9534 0.5494 0.5488 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 -0.9010 0.4664 0.4663 0.4517 0.4580 0.4514 -0.9003 0.4679 -0.9087 0.4637 0.4641 0.4601 -0.9123 0.4636 -0.9290 0.4534 -0.9505 0.4512 -0.8993 0.4670 0.4705 -0.9171 0.4567 0.4578 -0.9534 0.4506 0.4512 1.6853 0.8106 0.7670 0.8149 0.7748 0.8255 1.6757 0.7666 1.6367 0.8075 0.8088 0.7731 1.6312 0.8093 1.6179 0.8167 1.5931 0.8201 1.6837 0.8077 0.7641 1.6202 0.7753 0.8177 1.5833 0.8258 0.8172 1.6853 0.8106 0.7670 0.8149 0.7748 0.8255 1.6757 0.7666 1.6367 0.8075 0.8088 0.7731 1.6312 0.8093 1.6179 0.8167 1.5931 0.8201 1.6837 0.8077 0.7641 1.6202 0.7753 0.8177 1.5833 0.8258 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6121 0.7663 0.1432 0.1216 0.1913 0.1077 0.7068 0.7751 0.6595 0.1672 0.7641 0.6454 0.1243 0.6719 0.1613 0.7733 0.1354 0.6659 0.1588 0.6956 0.1717 0.6934 0.6337 0.7616 0.1150 0.7768 0.6593 0.1548 0.6714 0.6987 0 1 0 2 0 13 0 15 1 16 3 6 3 14 4 12 5 16 5 24 6 7 6 10 6 17 8 9 8 10 8 11 9 18 12 13 12 23 14 15 14 19 16 17 18 19 18 20 18 26 21 22 21 23 21 25 24 25 24 26 -0.010246318 -686.521908404446 1.32142 -0.08287 1.23856 0.13880 0.09204 0.23084 -0.31706 -0.22311 -0.54017 1.37080 3.48430