Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9155,1.1548,-.6534;1.8521,1.8595,.3506;2.4226,2.2813,-.3018;-2.797,.0997,1.7759;-2.0938,-.5366,1.6042;2.3826,1.1098,.7121;-2.4898,.5839,2.5483;-.0115,.7011,-.8712;.7497,1.1976,-.3704;-2.2424,1.7282,-.3147;-2.8347,1.4795,-1.0341;-2.5282,1.177,.4541;3.1701,-.3372,1.2263;2.53,-.7482,1.8169;3.1085,-.8612,.4202;-.0186,-.7944,-.7018;1.1814,-1.2794,-1.2019;-.1445,-1.1338,.6501;-1.1014,-1.2868,-1.41; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.9720032695 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 2.082e-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 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9155,1.1548,-.6534;1.8521,1.8595,.3506;2.4226,2.2813,-.3018;-2.797,.0997,1.7759;-2.0938,-.5366,1.6042;2.3826,1.1098,.7121;-2.4898,.5839,2.5483;-.0115,.7011,-.8712;.7497,1.1976,-.3704;-2.2424,1.7282,-.3147;-2.8347,1.4795,-1.0341;-2.5282,1.177,.4541;3.1701,-.3372,1.2263;2.53,-.7482,1.8169;3.1085,-.8612,.4202;-.0186,-.7944,-.7018;1.1814,-1.2794,-1.2019;-.1445,-1.1338,.6501;-1.1014,-1.2868,-1.41; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1363 GEPOL Volume 938.8676 GEPOL Surface-area 701.0867 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43824489 556.97200327 -1262.41024816 -2088.27222612 825.86197795 -0.05851276 -1406.55823429 701.11998940 2.00615908 41.000033783567 41.000033783567 82.000067567133 -44.220845912077 -3.737376253322 -47.958222165400 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6866 -681.6549 -681.6005 -531.1612 -530.6526 -530.6249 -530.6229 -530.5826 -192.2434 -35.7029 -34.4063 -34.3526 -31.4915 -30.8029 -30.6554 -30.3573 -30.1814 -17.6451 -17.3843 -16.3409 -16.3170 -16.2267 -16.2039 -15.9785 -15.3078 -15.0358 -13.5977 -13.1832 -12.9699 -12.7812 -12.6294 -12.4411 -12.3655 -12.0712 -11.9298 -11.5438 -11.3035 -10.6386 -10.4488 -10.3906 -10.3224 3.1928 3.6306 4.6308 4.9414 5.9126 5.9818 6.9867 7.1377 7.8845 8.3464 8.4255 8.8639 10.1494 10.4386 11.3450 13.0616 13.8995 14.9947 22.1049 22.5218 22.7273 23.3947 24.1692 24.2592 25.1325 25.2747 25.6940 26.4235 26.6985 26.9926 27.5729 28.2459 28.6590 29.4597 29.7811 30.2152 30.7401 31.0940 31.4474 31.5303 32.1224 32.2554 32.4072 32.5952 33.4446 33.6611 33.9508 34.1090 34.5278 34.9714 35.3549 35.7491 36.3673 36.5553 37.2184 37.4574 38.8010 40.0110 40.5513 42.1104 45.0107 46.0150 46.1665 47.0264 47.4893 47.7830 47.8368 47.8489 48.0170 48.0427 48.2714 48.3063 48.4522 48.6405 48.8475 48.9251 49.0154 49.2812 49.6565 51.8529 52.2691 52.4408 52.9272 53.8009 55.8214 57.2298 60.1645 64.9948 65.2920 67.1382 67.1959 68.2903 68.6765 69.4313 69.7917 72.5003 72.8512 74.1983 74.5122 76.4480 80.0801 82.7210 88.1806 88.9160 89.0628 270.1743 687.3433 688.5456 693.4256 694.9887 698.5361 890.5784 891.4692 899.5640 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524740 -0.899607 0.476837 -0.875833 0.470981 0.477573 0.473144 -0.817498 0.526472 -0.897869 0.476204 0.476197 -0.866914 0.474262 0.472550 0.700181 -0.393433 -0.405883 -0.392105 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4753 8.8996 0.5232 8.8758 0.5290 0.5224 0.5269 8.8175 0.4735 8.8979 0.5238 0.5238 8.8669 0.5257 0.5274 4.2998 9.3934 9.4059 9.3921 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5247 -0.8996 0.4768 -0.8758 0.4710 0.4776 0.4731 -0.8175 0.5265 -0.8979 0.4762 0.4762 -0.8669 0.4743 0.4726 0.7002 -0.3934 -0.4059 -0.3921 0.7456 1.6744 0.7579 1.6803 0.7780 0.7961 0.7606 1.8178 0.7432 1.6779 0.7586 0.7976 1.6945 0.7615 0.7686 3.6738 1.0068 0.9990 1.0075 0.7456 1.6744 0.7579 1.6803 0.7780 0.7961 0.7606 1.8178 0.7432 1.6779 0.7586 0.7976 1.6945 0.7615 0.7686 3.6738 1.0068 0.9990 1.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5072 0.2340 0.7575 0.6392 0.2375 0.7355 0.7627 0.1572 0.1560 0.5014 0.7537 0.7578 0.6395 0.7580 0.7505 0.9558 0.9153 0.9732 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006681680 -705.382606129439 0.44253 -0.04021 0.40233 10.77282 -9.39149 1.38134 7.44066 -6.23179 1.20887 1.87918 4.77650 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9145,1.1555,-.6491;1.8543,1.861,.351;2.4235,2.2816,-.3035;-2.7977,.0996,1.773;-2.0942,-.5381,1.606;2.3854,1.11,.7106;-2.4954,.5817,2.5499;-.011,.7012,-.8688;.7529,1.1976,-.372;-2.2436,1.7276,-.3162;-2.836,1.4773,-1.0347;-2.5287,1.1781,.4539;3.1736,-.3346,1.227;2.5351,-.7447,1.8207;3.1131,-.864,.4242;-.0215,-.7943,-.7028;1.1755,-1.2841,-1.2064;-.1452,-1.1353,.6492;-1.106,-1.2814,-1.4127; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.7665072199 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 2.086e-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 0.005 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9145,1.1555,-.6491;1.8543,1.861,.351;2.4235,2.2816,-.3035;-2.7977,.0996,1.773;-2.0942,-.5381,1.606;2.3854,1.11,.7106;-2.4954,.5817,2.5499;-.011,.7012,-.8688;.7529,1.1976,-.372;-2.2436,1.7276,-.3162;-2.836,1.4773,-1.0347;-2.5287,1.1781,.4539;3.1736,-.3346,1.227;2.5351,-.7447,1.8207;3.1131,-.864,.4242;-.0215,-.7943,-.7028;1.1755,-1.2841,-1.2064;-.1452,-1.1353,.6492;-1.106,-1.2814,-1.4127; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1362 GEPOL Volume 939.0443 GEPOL Surface-area 701.6656 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43819900 556.76650722 -1262.20470622 -2087.87883225 825.67412603 -0.05862239 -1406.55067982 701.11248083 2.00616979 41.000037069353 41.000037069353 82.000074138706 -44.219998617421 -3.737287801033 -47.957286418453 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6857 -681.6449 -681.5990 -531.1636 -530.6525 -530.6240 -530.6226 -530.5872 -192.2437 -35.6970 -34.3969 -34.3526 -31.4892 -30.7996 -30.6518 -30.3531 -30.1788 -17.6445 -17.3841 -16.3358 -16.3166 -16.2194 -16.1993 -15.9735 -15.3064 -15.0291 -13.5944 -13.1827 -12.9682 -12.7782 -12.6302 -12.4356 -12.3638 -12.0710 -11.9253 -11.5413 -11.2999 -10.6378 -10.4489 -10.3897 -10.3220 3.1900 3.6263 4.6284 4.9392 5.9096 5.9766 6.9830 7.1343 7.8817 8.3476 8.4203 8.8617 10.1445 10.4295 11.3482 13.0638 13.8879 14.9864 22.1037 22.5177 22.7295 23.3969 24.1652 24.2573 25.1325 25.2709 25.6908 26.4201 26.6936 26.9908 27.5771 28.2514 28.6573 29.4592 29.7962 30.2161 30.7437 31.0930 31.4350 31.5320 32.1208 32.2703 32.4072 32.6006 33.4382 33.6596 33.9513 34.0949 34.5239 34.9690 35.3446 35.7304 36.3682 36.5546 37.2162 37.4359 38.7433 40.0091 40.5499 42.1025 45.0166 45.9846 46.1995 47.0221 47.4870 47.7857 47.8408 47.8486 48.0192 48.0403 48.2670 48.3095 48.4499 48.6284 48.8487 48.9210 48.9973 49.2815 49.6539 51.8617 52.2678 52.4463 52.9230 53.7868 55.8010 57.2211 60.1672 64.9834 65.2735 67.1183 67.1891 68.2811 68.6864 69.4276 69.7896 72.4868 72.8286 74.2291 74.5040 76.4380 80.0623 82.7110 88.1767 88.9265 89.0152 270.1663 687.3348 688.5331 693.4262 694.9881 698.5269 890.5611 891.4676 899.5516 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524861 -0.899627 0.476725 -0.875767 0.470994 0.477597 0.473207 -0.817471 0.526337 -0.897994 0.476168 0.476337 -0.866688 0.474326 0.472640 0.700524 -0.393733 -0.406036 -0.392399 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4751 8.8996 0.5233 8.8758 0.5290 0.5224 0.5268 8.8175 0.4737 8.8980 0.5238 0.5237 8.8667 0.5257 0.5274 4.2995 9.3937 9.4060 9.3924 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5249 -0.8996 0.4767 -0.8758 0.4710 0.4776 0.4732 -0.8175 0.5263 -0.8980 0.4762 0.4763 -0.8667 0.4743 0.4726 0.7005 -0.3937 -0.4060 -0.3924 0.7454 1.6746 0.7580 1.6804 0.7779 0.7961 0.7606 1.8177 0.7435 1.6778 0.7587 0.7974 1.6948 0.7613 0.7683 3.6735 1.0063 0.9989 1.0071 0.7454 1.6746 0.7580 1.6804 0.7779 0.7961 0.7606 1.8177 0.7435 1.6778 0.7587 0.7974 1.6948 0.7613 0.7683 3.6735 1.0063 0.9989 1.0071 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5071 0.2340 0.7576 0.6390 0.2378 0.7356 0.7626 0.1573 0.1561 0.5013 0.7538 0.7578 0.6392 0.7580 0.7507 0.9559 0.9153 0.9727 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006675434 -705.382630005237 0.47040 -0.06161 0.40879 10.76934 -9.39571 1.37363 7.46456 -6.23768 1.22688 1.88658 4.79532 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.1953110326 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 2.090e-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 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1361 GEPOL Volume 939.2780 GEPOL Surface-area 702.5711 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43808224 556.19531103 -1261.63339327 -2086.76350483 825.13011156 -0.05887454 -1406.54392464 701.10584240 2.00617915 41.000047162695 41.000047162695 82.000094325389 -44.219095002638 -3.737160762177 -47.956255764815 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6905 -681.6357 -681.5987 -531.1654 -530.6627 -530.6239 -530.6222 -530.5959 -192.2465 -35.6890 -34.3829 -34.3554 -31.4864 -30.7971 -30.6514 -30.3483 -30.1755 -17.6464 -17.3896 -16.3313 -16.3118 -16.2116 -16.1952 -15.9658 -15.3073 -15.0187 -13.5896 -13.1820 -12.9658 -12.7734 -12.6344 -12.4328 -12.3625 -12.0746 -11.9195 -11.5390 -11.2940 -10.6378 -10.4507 -10.3914 -10.3224 3.1830 3.6162 4.6243 4.9356 5.9045 5.9687 6.9729 7.1284 7.8700 8.3478 8.4061 8.8621 10.1351 10.4187 11.3563 13.0695 13.8599 14.9685 22.0845 22.5035 22.7285 23.4059 24.1568 24.2541 25.1300 25.2609 25.6858 26.4100 26.6850 26.9884 27.5826 28.2695 28.6541 29.4515 29.8105 30.2060 30.7565 31.1154 31.4208 31.5360 32.1046 32.2796 32.4040 32.6053 33.4078 33.6473 33.9549 34.0790 34.5114 34.9625 35.3123 35.7177 36.3694 36.5463 37.2015 37.4162 38.6082 40.0050 40.5379 42.0965 45.0298 45.9172 46.2485 47.0139 47.4797 47.7847 47.8454 47.8547 48.0193 48.0447 48.2572 48.3101 48.4435 48.6176 48.8330 48.9193 48.9707 49.2806 49.6459 51.8906 52.2565 52.4551 52.9152 53.7618 55.7530 57.1929 60.1753 64.9564 65.2564 67.0616 67.1795 68.3135 68.6781 69.4246 69.7939 72.4617 72.7885 74.2598 74.4967 76.4390 80.0272 82.6892 88.1603 88.9265 88.9482 270.1548 687.3101 688.5179 693.4496 694.9904 698.5033 890.5222 891.4493 899.5148 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525076 -0.900077 0.476539 -0.875815 0.471035 0.477661 0.473285 -0.817160 0.526353 -0.898125 0.476126 0.476503 -0.866279 0.474601 0.472857 0.701040 -0.394280 -0.406162 -0.393178 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4749 8.9001 0.5235 8.8758 0.5290 0.5223 0.5267 8.8172 0.4736 8.8981 0.5239 0.5235 8.8663 0.5254 0.5271 4.2990 9.3943 9.4062 9.3932 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5251 -0.9001 0.4765 -0.8758 0.4710 0.4777 0.4733 -0.8172 0.5264 -0.8981 0.4761 0.4765 -0.8663 0.4746 0.4729 0.7010 -0.3943 -0.4062 -0.3932 0.7451 1.6740 0.7581 1.6804 0.7779 0.7959 0.7606 1.8180 0.7437 1.6777 0.7588 0.7973 1.6953 0.7608 0.7675 3.6729 1.0054 0.9988 1.0060 0.7451 1.6740 0.7581 1.6804 0.7779 0.7959 0.7606 1.8180 0.7437 1.6777 0.7588 0.7973 1.6953 0.7608 0.7675 3.6729 1.0054 0.9988 1.0060 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5067 0.2340 0.7578 0.6384 0.2378 0.7353 0.7626 0.1576 0.1565 0.5013 0.7544 0.7578 0.6387 0.7580 0.7514 0.9565 0.9153 0.9714 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006658751 -705.382640829704 0.55500 -0.13025 0.42475 10.75905 -9.39923 1.35982 7.51452 -6.26876 1.24576 1.89247 4.81027 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.1953110326 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 2.090e-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 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9154,1.1562,-.6486;1.8638,1.8631,.3478;2.4304,2.2775,-.3133;-2.8031,.0971,1.7715;-2.0979,-.54,1.6077;2.3954,1.1111,.7076;-2.5048,.578,2.5522;-.0099,.7021,-.8622;.7539,1.1973,-.3644;-2.2456,1.7248,-.3143;-2.8364,1.4783,-1.0353;-2.5321,1.171,.4522;3.1853,-.3267,1.2315;2.5492,-.7349,1.8299;3.1279,-.866,.4349;-.0306,-.7937,-.7061;1.1622,-1.2931,-1.2118;-.1564,-1.14,.6448;-1.1161,-1.2674,-1.4247; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 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 1361 GEPOL Volume 939.2780 GEPOL Surface-area 702.5711 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43804580 556.19531103 -1261.63335683 -2086.76155903 825.12820220 -0.05887341 -1406.54155816 701.10351236 2.00618244 41.000047164494 41.000047164494 82.000094328988 -44.219029190232 -3.737158435307 -47.956187625538 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6898 -681.6297 -681.5981 -531.1687 -530.6589 -530.6228 -530.6167 -530.5901 -192.2467 -35.6882 -34.3817 -34.3547 -31.4869 -30.7958 -30.6503 -30.3467 -30.1747 -17.6464 -17.3901 -16.3308 -16.3103 -16.2103 -16.1942 -15.9653 -15.3068 -15.0178 -13.5889 -13.1809 -12.9651 -12.7724 -12.6334 -12.4315 -12.3615 -12.0740 -11.9184 -11.5380 -11.2943 -10.6372 -10.4495 -10.3897 -10.3214 3.1834 3.6166 4.6247 4.9360 5.9049 5.9691 6.9730 7.1287 7.8702 8.3485 8.4065 8.8627 10.1350 10.4188 11.3560 13.0696 13.8602 14.9688 22.0846 22.5039 22.7285 23.4061 24.1572 24.2544 25.1308 25.2619 25.6862 26.4106 26.6857 26.9891 27.5834 28.2701 28.6545 29.4519 29.8108 30.2066 30.7575 31.1162 31.4217 31.5368 32.1059 32.2801 32.4044 32.6056 33.4084 33.6481 33.9553 34.0795 34.5116 34.9630 35.3128 35.7180 36.3699 36.5468 37.2018 37.4168 38.6092 40.0053 40.5380 42.0966 45.0301 45.9174 46.2489 47.0148 47.4800 47.7855 47.8462 47.8553 48.0196 48.0460 48.2578 48.3108 48.4443 48.6183 48.8338 48.9198 48.9711 49.2820 49.6466 51.8910 52.2574 52.4552 52.9161 53.7621 55.7535 57.1933 60.1749 64.9572 65.2577 67.0617 67.1798 68.3135 68.6797 69.4247 69.7938 72.4626 72.7898 74.2598 74.4982 76.4387 80.0269 82.6888 88.1607 88.9265 88.9490 270.1547 687.3133 688.5215 693.4521 694.9934 698.5019 890.5237 891.4521 899.5167 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.525087 -0.899983 0.476499 -0.875740 0.471002 0.477621 0.473252 -0.817214 0.526354 -0.898135 0.476134 0.476499 -0.866231 0.474585 0.472831 0.700999 -0.394228 -0.406157 -0.393175 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4749 8.9000 0.5235 8.8757 0.5290 0.5224 0.5267 8.8172 0.4736 8.8981 0.5239 0.5235 8.8662 0.5254 0.5272 4.2990 9.3942 9.4062 9.3932 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5251 -0.9000 0.4765 -0.8757 0.4710 0.4776 0.4733 -0.8172 0.5264 -0.8981 0.4761 0.4765 -0.8662 0.4746 0.4728 0.7010 -0.3942 -0.4062 -0.3932 0.7451 1.6741 0.7582 1.6805 0.7779 0.7959 0.7606 1.8179 0.7437 1.6777 0.7587 0.7973 1.6954 0.7609 0.7676 3.6730 1.0055 0.9988 1.0060 0.7451 1.6741 0.7582 1.6805 0.7779 0.7959 0.7606 1.8179 0.7437 1.6777 0.7587 0.7973 1.6954 0.7609 0.7676 3.6730 1.0055 0.9988 1.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5067 0.2340 0.7578 0.6384 0.2378 0.7354 0.7626 0.1576 0.1565 0.5013 0.7544 0.7578 0.6387 0.7580 0.7514 0.9566 0.9153 0.9715 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006658751 -705.382604390770 0.55500 -0.13026 0.42474 10.75905 -9.39915 1.35989 7.51452 -6.26873 1.24579 1.89254 4.81045