Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.081,-.3295,-.4132;.5825,.3564,-1.4767;.8478,-1.1952,.1727;-.5379,.6012,.5112;-1.2395,-1.0486,-.9375;-2.2376,-1.4693,-.0679;2.0286,1.1333,-1.0284;4.5059,-.622,.4385;2.1012,4.3031,.3031;-5.0785,-.2713,-.9056;2.8139,1.5794,-.6354;2.4522,2.3732,-.0644;-3.0263,-1.7941,.574;-3.9074,-1.2939,.3342;3.2627,.8917,.0012;-2.7901,-1.5554,1.4835;1.8961,3.4631,.7321;2.3547,3.5,1.5799;3.8467,-.1052,.9178;3.1348,-.73,1.103;-5.1503,-.5957,.0006;-5.8687,-1.2397,-.0268;-1,-1.7837,-1.5161; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 644.1848601463 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 1.885e-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 0.010 sec Total time needed 0.016 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.081,-.3295,-.4132;.5825,.3564,-1.4767;.8478,-1.1952,.1727;-.5379,.6012,.5112;-1.2395,-1.0486,-.9375;-2.2376,-1.4693,-.0679;2.0286,1.1333,-1.0284;4.5059,-.622,.4385;2.1012,4.3031,.3031;-5.0785,-.2713,-.9056;2.8139,1.5794,-.6354;2.4522,2.3732,-.0644;-3.0263,-1.7941,.574;-3.9074,-1.2939,.3342;3.2627,.8917,.0012;-2.7901,-1.5554,1.4835;1.8961,3.4631,.7321;2.3547,3.5,1.5799;3.8467,-.1052,.9178;3.1348,-.73,1.103;-5.1503,-.5957,.0006;-5.8687,-1.2397,-.0268;-1,-1.7837,-1.5161; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1640 GEPOL Volume 1058.4189 GEPOL Surface-area 812.6410 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -782.16104855 644.18486015 -1426.34590870 -2355.28251003 928.93660133 -0.14744398 -1559.40021911 777.23917056 2.00633251 46.000008241813 46.000008241813 92.000016483626 -49.263761973721 -4.186980772310 -53.450742746031 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.9326 -681.5709 -681.5464 -532.0558 -532.0279 -531.2335 -531.2256 -531.2040 -530.6395 -192.1298 -35.6720 -34.4276 -34.2880 -32.4608 -32.4354 -31.1977 -31.1137 -30.9921 -30.3652 -17.9175 -17.6367 -17.6297 -17.5573 -17.2836 -16.7267 -16.7055 -16.7048 -16.0938 -15.3068 -15.1150 -14.0507 -13.8092 -13.2348 -13.0557 -12.9086 -12.8203 -12.5720 -12.4614 -12.1959 -11.9822 -11.5769 -11.3828 -11.1738 -11.0969 -10.9355 -10.4925 3.0964 3.2878 3.8459 4.2208 4.7158 5.5262 5.8012 5.9676 5.9714 7.1236 7.6520 7.9969 8.3800 9.3034 9.6547 9.8029 10.4083 12.3471 12.5952 13.3788 14.8637 20.8569 21.0494 21.9334 22.3898 22.5248 23.0687 23.6888 24.1213 24.4651 24.6007 25.6126 25.7323 25.8925 26.0976 26.2650 26.6097 27.3675 27.7652 28.4587 28.7394 29.6340 29.9814 30.8956 31.0404 31.2808 31.4106 31.7654 31.7802 32.0328 32.2123 32.5367 32.6943 33.0451 33.3299 33.6507 33.9262 34.5638 34.9889 35.4059 35.7725 36.2041 36.6238 37.2477 37.8004 38.4808 40.0439 40.7388 42.6189 44.9964 45.7541 46.0524 46.1368 46.3508 46.5937 46.8043 47.1406 47.3288 47.4077 47.6334 47.6657 47.6914 47.9193 48.2466 48.6493 48.7182 48.8504 48.9313 49.2640 49.5514 49.9795 50.3752 51.5099 51.8349 52.1058 52.7596 53.4154 56.1675 62.1295 64.7082 64.7549 65.0509 65.5927 66.6836 66.7985 68.0562 70.3062 71.7672 71.9289 71.9522 72.2721 73.3473 76.6599 77.4074 78.6662 80.1296 82.6796 87.0862 88.6354 89.0428 270.5177 687.4157 688.1981 691.2634 693.6271 697.1644 697.4428 889.9909 890.3735 898.5249 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 B F F F O H H H H H O H O H H H O H O H O H H 0.708975 -0.425034 -0.404818 -0.398220 -0.771824 0.548300 0.522925 0.491721 0.493054 0.492182 -0.880364 0.521380 -0.861508 0.521697 0.519113 0.518036 -0.852513 0.492614 -0.855595 0.486226 -0.852380 0.492505 0.493528 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2910 9.4250 9.4048 9.3982 8.7718 0.4517 0.4771 0.5083 0.5069 0.5078 8.8804 0.4786 8.8615 0.4783 0.4809 0.4820 8.8525 0.5074 8.8556 0.5138 8.8524 0.5075 0.5065 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7090 -0.4250 -0.4048 -0.3982 -0.7718 0.5483 0.5229 0.4917 0.4931 0.4922 -0.8804 0.5214 -0.8615 0.5217 0.5191 0.5180 -0.8525 0.4926 -0.8556 0.4862 -0.8524 0.4925 0.4935 3.6498 0.9831 0.9989 0.9988 1.8769 0.7136 0.7512 0.7436 0.7423 0.7431 1.7250 0.7501 1.7435 0.7502 0.7540 0.7211 1.7364 0.7428 1.7318 0.7571 1.7363 0.7427 0.7386 3.6498 0.9831 0.9989 0.9988 1.8769 0.7136 0.7512 0.7436 0.7423 0.7431 1.7250 0.7501 1.7435 0.7502 0.7540 0.7211 1.7364 0.7428 1.7318 0.7571 1.7363 0.7427 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8114 0.9423 0.9640 0.8602 0.1311 0.2482 0.7283 0.4577 0.6148 0.7442 0.7424 0.7433 0.5177 0.5224 0.2328 0.5157 0.7183 0.2333 0.2316 0.7428 0.7353 0.7430 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007244389 -782.099799122926 -1.81934 1.04329 -0.77605 2.57927 -2.66157 -0.08230 2.95879 -2.44951 0.50928 0.93188 2.36864 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2934,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 644.1914144169 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 1.886e-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 0.009 sec Total time needed 0.015 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2934,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1640 GEPOL Volume 1058.3599 GEPOL Surface-area 812.5111 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16108779 644.19141442 -1426.35250221 -2355.28751562 928.93501342 -0.14737713 -1559.40082568 777.23973788 2.00633183 46.000007509660 46.000007509660 92.000015019320 -49.263773273016 -4.186985125271 -53.450758398287 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.9324 -681.5702 -681.5595 -532.0572 -532.0266 -531.2307 -531.2270 -531.2003 -530.6439 -192.1327 -35.6748 -34.4311 -34.2913 -32.4618 -32.4379 -31.1952 -31.1137 -30.9900 -30.3689 -17.9178 -17.6381 -17.6304 -17.5576 -17.2865 -16.7240 -16.7069 -16.7037 -16.0958 -15.3078 -15.1190 -14.0507 -13.8091 -13.2349 -13.0549 -12.9089 -12.8240 -12.5741 -12.4633 -12.1972 -11.9879 -11.5799 -11.3854 -11.1725 -11.0966 -10.9343 -10.4943 3.0972 3.2887 3.8462 4.2212 4.7184 5.5296 5.8019 5.9682 5.9716 7.1228 7.6509 7.9970 8.3812 9.3029 9.6584 9.8040 10.4061 12.3445 12.5863 13.3784 14.8618 20.8606 21.0472 21.9326 22.3899 22.5278 23.0706 23.6882 24.1179 24.4671 24.6008 25.6135 25.7312 25.8919 26.0980 26.2659 26.6081 27.3736 27.7695 28.4571 28.7458 29.6367 29.9785 30.8934 31.0423 31.2770 31.4118 31.7645 31.7771 32.0313 32.2126 32.5385 32.6918 33.0441 33.3263 33.6493 33.9281 34.5600 34.9881 35.4045 35.7666 36.2088 36.6273 37.2545 37.8044 38.4944 40.0510 40.7396 42.6203 44.9935 45.7512 46.0504 46.1358 46.3498 46.5900 46.8067 47.1404 47.3294 47.4071 47.6363 47.6660 47.6914 47.9184 48.2432 48.6422 48.7206 48.8498 48.9288 49.2647 49.5518 49.9784 50.3775 51.5102 51.8335 52.1058 52.7629 53.4126 56.1656 62.1189 64.7098 64.7546 65.0508 65.5941 66.6788 66.7970 68.0644 70.3080 71.7736 71.9274 71.9543 72.2886 73.3508 76.6571 77.4170 78.6656 80.1069 82.6700 87.0790 88.6332 89.0434 270.5123 687.4216 688.1941 691.2692 693.6176 697.1610 697.4491 889.9883 890.3706 898.5230 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 B F F F O H H H H H O H O H H H O H O H O H H 0.709198 -0.425129 -0.404785 -0.397992 -0.771950 0.548368 0.522930 0.491698 0.492998 0.492179 -0.880341 0.521340 -0.861464 0.521698 0.519062 0.517976 -0.852561 0.492603 -0.855592 0.486202 -0.852452 0.492491 0.493524 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2908 9.4251 9.4048 9.3980 8.7720 0.4516 0.4771 0.5083 0.5070 0.5078 8.8803 0.4787 8.8615 0.4783 0.4809 0.4820 8.8526 0.5074 8.8556 0.5138 8.8525 0.5075 0.5065 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7092 -0.4251 -0.4048 -0.3980 -0.7720 0.5484 0.5229 0.4917 0.4930 0.4922 -0.8803 0.5213 -0.8615 0.5217 0.5191 0.5180 -0.8526 0.4926 -0.8556 0.4862 -0.8525 0.4925 0.4935 3.6495 0.9830 0.9990 0.9991 1.8767 0.7135 0.7512 0.7437 0.7423 0.7431 1.7250 0.7501 1.7437 0.7503 0.7541 0.7212 1.7363 0.7428 1.7319 0.7572 1.7361 0.7427 0.7386 3.6495 0.9830 0.9990 0.9991 1.8767 0.7135 0.7512 0.7437 0.7423 0.7431 1.7250 0.7501 1.7437 0.7503 0.7541 0.7212 1.7363 0.7428 1.7319 0.7572 1.7361 0.7427 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8110 0.9422 0.9643 0.8601 0.1314 0.2481 0.7283 0.4576 0.6146 0.7442 0.7425 0.7433 0.5179 0.5224 0.2327 0.5159 0.7184 0.2332 0.2317 0.7428 0.7352 0.7430 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007245306 -782.099815418803 -1.83302 1.05279 -0.78024 2.58440 -2.66780 -0.08340 2.96334 -2.45130 0.51204 0.93697 2.38158 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2934,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 644.1914144169 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 1.886e-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 0.012 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 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0796,-.3301,-.4134;.5847,.3554,-1.4771;.8491,-1.196,.1725;-.5364,.6007,.5105;-1.238,-1.0494,-.9383;-2.2374,-1.4677,-.0689;2.0267,1.1346,-1.028;4.5035,-.6225,.44;2.1051,4.3046,.3025;-5.0817,-.2709,-.9043;2.8128,1.5799,-.6352;2.4523,2.3715,-.0608;-3.0261,-1.794,.573;-3.907,-1.2934,.3346;3.2622,.8896,-.0019;-2.7895,-1.5561,1.4822;1.897,3.4656,.7317;2.3555,3.5014,1.5798;3.8445,-.1048,.9185;3.1313,-.7286,1.1033;-5.1515,-.5969,.0015;-5.8692,-1.2416,-.0253;-.9986,-1.7838,-1.5171; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1640 GEPOL Volume 1058.3599 GEPOL Surface-area 812.5111 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16105986 644.19141442 -1426.35247428 -2355.28727466 928.93480038 -0.14736451 -1559.40052133 777.23946146 2.00633215 46.000007512083 46.000007512083 92.000015024167 -49.263846065663 -4.186987586414 -53.450833652077 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.9345 -681.5715 -681.5506 -532.0560 -532.0247 -531.2342 -531.2241 -531.2065 -530.6371 -192.1335 -35.6745 -34.4306 -34.2907 -32.4610 -32.4373 -31.1967 -31.1126 -30.9914 -30.3666 -17.9174 -17.6376 -17.6298 -17.5570 -17.2853 -16.7249 -16.7061 -16.7052 -16.0954 -15.3077 -15.1179 -14.0507 -13.8089 -13.2347 -13.0559 -12.9090 -12.8231 -12.5736 -12.4630 -12.1971 -11.9858 -11.5793 -11.3843 -11.1735 -11.0956 -10.9356 -10.4926 3.0971 3.2890 3.8458 4.2217 4.7192 5.5297 5.8013 5.9685 5.9712 7.1231 7.6510 7.9972 8.3814 9.3033 9.6586 9.8041 10.4063 12.3445 12.5866 13.3786 14.8620 20.8608 21.0474 21.9328 22.3899 22.5281 23.0709 23.6885 24.1179 24.4676 24.6012 25.6131 25.7316 25.8915 26.0981 26.2663 26.6079 27.3729 27.7704 28.4575 28.7456 29.6374 29.9786 30.8932 31.0421 31.2769 31.4124 31.7648 31.7767 32.0316 32.2135 32.5380 32.6919 33.0444 33.3265 33.6496 33.9283 34.5604 34.9883 35.4050 35.7670 36.2092 36.6275 37.2544 37.8048 38.4946 40.0514 40.7407 42.6205 44.9938 45.7516 46.0510 46.1364 46.3501 46.5904 46.8066 47.1404 47.3297 47.4059 47.6355 47.6666 47.6907 47.9182 48.2436 48.6429 48.7198 48.8506 48.9293 49.2645 49.5522 49.9789 50.3778 51.5105 51.8345 52.1064 52.7625 53.4129 56.1661 62.1196 64.7103 64.7538 65.0500 65.5944 66.6788 66.7976 68.0649 70.3081 71.7734 71.9266 71.9551 72.2878 73.3515 76.6575 77.4175 78.6660 80.1073 82.6708 87.0788 88.6340 89.0430 270.5117 687.4187 688.1965 691.2650 693.6219 697.1633 697.4500 889.9869 890.3747 898.5249 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 B F F F O H H H H H O H O H H H O H O H O H H 0.709215 -0.425192 -0.404792 -0.397886 -0.771933 0.548353 0.522952 0.491710 0.492984 0.492164 -0.880345 0.521328 -0.861435 0.521691 0.519027 0.517974 -0.852572 0.492596 -0.855631 0.486236 -0.852445 0.492479 0.493521 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2908 9.4252 9.4048 9.3979 8.7719 0.4516 0.4770 0.5083 0.5070 0.5078 8.8803 0.4787 8.8614 0.4783 0.4810 0.4820 8.8526 0.5074 8.8556 0.5138 8.8524 0.5075 0.5065 5.0000 9.0000 9.0000 9.0000 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 1.0000 0.7092 -0.4252 -0.4048 -0.3979 -0.7719 0.5484 0.5230 0.4917 0.4930 0.4922 -0.8803 0.5213 -0.8614 0.5217 0.5190 0.5180 -0.8526 0.4926 -0.8556 0.4862 -0.8524 0.4925 0.4935 3.6494 0.9829 0.9990 0.9993 1.8767 0.7136 0.7512 0.7437 0.7423 0.7431 1.7250 0.7502 1.7438 0.7503 0.7541 0.7212 1.7363 0.7428 1.7318 0.7572 1.7361 0.7427 0.7386 3.6494 0.9829 0.9990 0.9993 1.8767 0.7136 0.7512 0.7437 0.7423 0.7431 1.7250 0.7502 1.7438 0.7503 0.7541 0.7212 1.7363 0.7428 1.7318 0.7572 1.7361 0.7427 0.7386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8109 0.9421 0.9644 0.8601 0.1315 0.2481 0.7283 0.4576 0.6145 0.7442 0.7425 0.7433 0.5179 0.5224 0.2327 0.5159 0.7184 0.2331 0.2318 0.7428 0.7352 0.7431 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007245306 -782.099787489683 -1.83302 1.05261 -0.78042 2.58440 -2.66825 -0.08385 2.96334 -2.45137 0.51197 0.93712 2.38198