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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.49,-1.7939,-.1484;-.6905,-1.4581,-.809;.5977,-3.1736,-.0536;1.5884,-1.2652,-.8214;.4776,-1.2274,1.2451;.9839,-.3112,1.3886;-.4626,-1.1432,1.6512;.6614,.9205,-1.7855;-2.3896,-.0493,-2.2642;-1.8709,-.975,2.1791;-2.3655,-1.7389,1.856;1.6055,.944,1.6448;.92,1.5957,1.3722;-2.2222,-.2089,1.6652;2.3297,1.0765,.9934;.151,1.7246,-1.9323;-.768,1.4106,-2.0888;-2.4673,.8984,-2.1161;-2.6485,.9744,-1.1605;-.322,2.5179,.5831;-.1016,2.315,-.3622;-.3028,3.4775,.6635;3.4249,1.4533,-.3313;3.5133,.6039,-.7755;2.8265,1.9528,-.8967;-2.6524,1.141,.6872;-3.3793,1.6565,1.0539;-1.8627,1.728,.7254; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.6366881826 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 2.011e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.034 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.49,-1.7939,-.1484;-.6905,-1.4581,-.809;.5977,-3.1736,-.0536;1.5884,-1.2652,-.8214;.4776,-1.2274,1.2451;.9839,-.3112,1.3886;-.4626,-1.1432,1.6512;.6614,.9205,-1.7855;-2.3896,-.0493,-2.2642;-1.8709,-.975,2.1791;-2.3655,-1.7389,1.856;1.6055,.944,1.6448;.92,1.5957,1.3722;-2.2222,-.2089,1.6652;2.3297,1.0765,.9934;.151,1.7246,-1.9323;-.768,1.4106,-2.0888;-2.4673,.8984,-2.1161;-2.6485,.9744,-1.1605;-.322,2.5179,.5831;-.1016,2.315,-.3622;-.3028,3.4775,.6635;3.4249,1.4533,-.3313;3.5133,.6039,-.7755;2.8265,1.9528,-.8967;-2.6524,1.141,.6872;-3.3793,1.6565,1.0539;-1.8627,1.728,.7254; 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 2001 GEPOL Volume 1276.9972 GEPOL Surface-area 952.7665 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31437299 946.63668818 -1880.95106117 -3180.91011662 1299.95905545 -0.08386272 -1862.82616264 928.51178965 2.00624934 55.999972630009 55.999972630009 111.999945260019 -59.250340626131 -5.082377813833 -64.332718439964 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6579 -681.5509 -681.4832 -531.0240 -530.5755 -530.5584 -530.5437 -530.5307 -530.3351 -530.2200 -530.2015 -192.1695 -35.6248 -34.3372 -34.2491 -31.3497 -30.7567 -30.6704 -30.4740 -30.2506 -30.1744 -29.9690 -29.7863 -17.5794 -17.2081 -16.5618 -16.2803 -16.2364 -16.1515 -16.0580 -15.9849 -15.8661 -15.8262 -15.2369 -14.9721 -13.5123 -13.4037 -13.0271 -12.8593 -12.7766 -12.6558 -12.5005 -12.3299 -12.2658 -12.1157 -11.8716 -11.7259 -11.4578 -11.2134 -10.4378 -10.4130 -10.3587 -10.2672 -10.2171 -10.1503 -10.0230 2.5546 3.5460 4.3674 4.4612 4.9979 5.6348 5.8062 6.2286 6.8527 7.3330 7.6485 7.8907 7.9273 8.5744 8.9079 9.2001 9.3917 9.4910 10.1807 10.4779 11.4669 13.2617 13.9152 15.1706 21.7092 22.2078 22.8200 22.9965 23.1027 23.5739 23.8270 24.1592 24.6942 25.0462 25.1881 25.6030 26.1191 26.4075 26.6043 26.7437 26.8626 27.2301 27.7889 27.9080 28.5157 28.7047 29.5022 29.8220 30.0813 30.3682 30.7466 30.8767 31.3686 31.5164 31.9388 32.0521 32.3400 32.4697 32.5592 32.8824 32.9331 33.2653 33.7427 33.8958 34.3358 34.5334 34.7963 35.1468 35.7522 35.8414 36.5270 36.6631 36.7423 37.1187 37.2063 37.5753 38.0849 39.4416 40.0455 41.0399 41.0925 45.0761 45.7746 45.8946 46.9073 47.3602 47.7769 47.8727 47.9563 48.0354 48.1114 48.1992 48.2430 48.2955 48.3176 48.3810 48.4632 48.5653 48.5740 48.7254 48.9352 49.0521 49.1214 49.1691 49.4061 49.7737 49.9084 50.1218 51.4368 51.5389 52.0569 52.7871 52.9065 53.3973 53.9209 54.4502 54.9294 55.0994 56.3067 60.3706 64.9613 66.2638 67.1285 67.2611 68.4690 68.8397 69.2598 69.9245 70.0875 70.3921 70.8239 72.7583 73.2329 73.5276 74.4459 74.5652 75.1023 75.4167 76.6484 80.5786 82.4959 87.9941 88.8289 88.9242 270.2568 686.8523 688.3354 691.2910 692.8887 694.0423 696.0621 696.6039 698.9666 890.4909 891.1588 899.2657 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700848 -0.403849 -0.390414 -0.403893 -0.824090 0.526281 0.522715 0.463073 0.459384 -0.901757 0.474302 -0.936275 0.472490 0.477404 0.467897 -0.913928 0.459153 -0.904589 0.460010 -0.893244 0.475392 0.476404 -0.868976 0.469656 0.471126 -0.890146 0.475256 0.479770 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2992 9.4038 9.3904 9.4039 8.8241 0.4737 0.4773 0.5369 0.5406 8.9018 0.5257 8.9363 0.5275 0.5226 0.5321 8.9139 0.5408 8.9046 0.5400 8.8932 0.5246 0.5236 8.8690 0.5303 0.5289 8.8901 0.5247 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7008 -0.4038 -0.3904 -0.4039 -0.8241 0.5263 0.5227 0.4631 0.4594 -0.9018 0.4743 -0.9363 0.4725 0.4774 0.4679 -0.9139 0.4592 -0.9046 0.4600 -0.8932 0.4754 0.4764 -0.8690 0.4697 0.4711 -0.8901 0.4753 0.4798 3.6723 0.9982 1.0104 0.9944 1.8058 0.7426 0.7486 0.7815 0.7781 1.6716 0.7606 1.6383 0.8003 0.7960 0.8078 1.6351 0.8163 1.6414 0.8095 1.7063 0.7977 0.7587 1.6863 0.7686 0.7661 1.7078 0.7595 0.7888 3.6723 0.9982 1.0104 0.9944 1.8058 0.7426 0.7486 0.7815 0.7781 1.6716 0.7606 1.6383 0.8003 0.7960 0.8078 1.6351 0.8163 1.6414 0.8095 1.7063 0.7977 0.7587 1.6863 0.7686 0.7661 1.7078 0.7595 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9433 0.9820 0.9236 0.7583 0.4707 0.5201 0.2667 0.2247 0.7517 0.7689 0.7594 0.6422 0.6544 0.6559 0.1435 0.1508 0.1497 0.6608 0.1735 0.1543 0.6873 0.1210 0.6194 0.7566 0.1450 0.7586 0.7580 0.7579 0.6398 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011820255 -934.231226917905 -6.82920 4.80766 -2.02154 21.02858 -17.83415 3.19443 3.62198 -3.28040 0.34158 3.79574 9.64801 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4888,-1.7924,-.1513;-.6911,-1.4542,-.8106;.5936,-3.1732,-.0614;1.5884,-1.2651,-.8232;.478,-1.2269,1.2422;.9834,-.3101,1.3897;-.4625,-1.145,1.6487;.6695,.9343,-1.7883;-2.385,-.0549,-2.2633;-1.868,-.9716,2.1814;-2.3662,-1.7356,1.8683;1.6031,.9458,1.648;.9176,1.5971,1.3739;-2.2215,-.2085,1.6643;2.326,1.0776,.9934;.1454,1.7297,-1.9315;-.7689,1.4011,-2.0832;-2.4676,.8928,-2.118;-2.6483,.9709,-1.1621;-.3238,2.5181,.5847;-.0999,2.3146,-.3594;-.3062,3.4777,.6641;3.4268,1.4456,-.3293;3.5106,.5995,-.7808;2.8365,1.9541,-.896;-2.6529,1.141,.6854;-3.3793,1.6572,1.0507;-1.8622,1.7264,.7265; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.6674008469 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 2.020e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4888,-1.7924,-.1513;-.6911,-1.4542,-.8106;.5936,-3.1732,-.0614;1.5884,-1.2651,-.8232;.478,-1.2269,1.2422;.9834,-.3101,1.3897;-.4625,-1.145,1.6487;.6695,.9343,-1.7883;-2.385,-.0549,-2.2633;-1.868,-.9716,2.1814;-2.3662,-1.7356,1.8683;1.6031,.9458,1.648;.9176,1.5971,1.3739;-2.2215,-.2085,1.6643;2.326,1.0776,.9934;.1454,1.7297,-1.9315;-.7689,1.4011,-2.0832;-2.4676,.8928,-2.118;-2.6483,.9709,-1.1621;-.3238,2.5181,.5847;-.0999,2.3146,-.3594;-.3062,3.4777,.6641;3.4268,1.4456,-.3293;3.5106,.5995,-.7808;2.8365,1.9541,-.896;-2.6529,1.141,.6854;-3.3793,1.6572,1.0507;-1.8622,1.7264,.7265; 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 2005 GEPOL Volume 1277.1114 GEPOL Surface-area 952.9466 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31445126 946.66740085 -1880.98185210 -3180.97554932 1299.99369721 -0.08412498 -1862.82896152 928.51451026 2.00624647 55.999970764507 55.999970764507 111.999941529015 -59.250513560934 -5.082421776656 -64.332935337590 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6535 -681.5505 -681.4810 -531.0250 -530.5792 -530.5524 -530.5418 -530.5408 -530.3397 -530.2234 -530.2023 -192.1671 -35.6236 -34.3357 -34.2453 -31.3484 -30.7608 -30.6708 -30.4774 -30.2538 -30.1785 -29.9692 -29.7888 -17.5803 -17.2028 -16.5649 -16.2876 -16.2294 -16.1457 -16.0565 -15.9878 -15.8684 -15.8272 -15.2354 -14.9707 -13.5161 -13.4063 -13.0258 -12.8600 -12.7783 -12.6566 -12.5016 -12.3305 -12.2669 -12.1138 -11.8703 -11.7276 -11.4545 -11.2115 -10.4396 -10.4154 -10.3612 -10.2696 -10.2173 -10.1493 -10.0276 2.5531 3.5431 4.3715 4.4641 5.0038 5.6424 5.8078 6.2239 6.8542 7.3406 7.6535 7.8851 7.9320 8.5765 8.9115 9.1969 9.3915 9.4939 10.1729 10.4669 11.4771 13.2545 13.9051 15.1641 21.7090 22.2066 22.8157 22.9957 23.0937 23.5752 23.8170 24.1685 24.6947 25.0402 25.1927 25.6068 26.1220 26.4117 26.6056 26.7445 26.8706 27.2349 27.8016 27.9147 28.5147 28.7080 29.4965 29.8321 30.0794 30.3666 30.7388 30.8759 31.3666 31.5129 31.9501 32.0463 32.3403 32.4744 32.5586 32.8858 32.9226 33.2328 33.7329 33.9001 34.3216 34.5480 34.7889 35.1532 35.7618 35.8396 36.5402 36.6658 36.7367 37.1213 37.2085 37.5877 38.0889 39.4464 40.0243 41.0256 41.1208 45.0694 45.7912 45.9227 46.9013 47.3553 47.7727 47.8697 47.9522 48.0325 48.1114 48.1990 48.2385 48.2909 48.3135 48.3858 48.4634 48.5655 48.5753 48.7237 48.9386 49.0478 49.1247 49.1859 49.3991 49.7538 49.8958 50.0983 51.4433 51.5375 52.0450 52.7893 52.8862 53.4076 53.9167 54.4545 54.9368 55.0929 56.3164 60.3896 64.9558 66.2476 67.1405 67.2973 68.5267 68.8513 69.2983 69.9328 70.0737 70.4046 70.8438 72.7295 73.2140 73.5395 74.4551 74.5908 75.1028 75.3855 76.6415 80.5741 82.4897 87.9735 88.8304 88.9403 270.2654 686.8512 688.3251 691.2903 692.9023 694.0687 696.0789 696.6108 698.9580 890.4928 891.1552 899.2494 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.700421 -0.403409 -0.390956 -0.403785 -0.824003 0.526107 0.522845 0.463043 0.459422 -0.901692 0.474270 -0.936238 0.472550 0.477368 0.467882 -0.913901 0.459060 -0.904603 0.460062 -0.893300 0.475473 0.476437 -0.868772 0.469629 0.471310 -0.890204 0.475180 0.479804 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2996 9.4034 9.3910 9.4038 8.8240 0.4739 0.4772 0.5370 0.5406 8.9017 0.5257 8.9362 0.5274 0.5226 0.5321 8.9139 0.5409 8.9046 0.5399 8.8933 0.5245 0.5236 8.8688 0.5304 0.5287 8.8902 0.5248 0.5202 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7004 -0.4034 -0.3910 -0.4038 -0.8240 0.5261 0.5228 0.4630 0.4594 -0.9017 0.4743 -0.9362 0.4726 0.4774 0.4679 -0.9139 0.4591 -0.9046 0.4601 -0.8933 0.4755 0.4764 -0.8688 0.4696 0.4713 -0.8902 0.4752 0.4798 3.6729 0.9987 1.0097 0.9944 1.8059 0.7427 0.7485 0.7813 0.7782 1.6716 0.7605 1.6386 0.8002 0.7960 0.8077 1.6349 0.8165 1.6415 0.8095 1.7063 0.7976 0.7587 1.6867 0.7687 0.7657 1.7077 0.7596 0.7888 3.6729 0.9987 1.0097 0.9944 1.8059 0.7427 0.7485 0.7813 0.7782 1.6716 0.7605 1.6386 0.8002 0.7960 0.8077 1.6349 0.8165 1.6415 0.8095 1.7063 0.7976 0.7587 1.6867 0.7687 0.7657 1.7077 0.7596 0.7888 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9438 0.9813 0.9241 0.7587 0.4704 0.5200 0.2671 0.2246 0.7520 0.7687 0.7595 0.6423 0.6543 0.6557 0.1436 0.1507 0.1497 0.6605 0.1738 0.1547 0.6872 0.1210 0.6191 0.7566 0.1452 0.7586 0.7581 0.7580 0.6397 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011819169 -934.231325450622 -6.80322 4.80380 -1.99942 21.01658 -17.82005 3.19652 3.65471 -3.30497 0.34973 3.78653 9.62458 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4828,-1.7882,-.1605;-.6972,-1.4437,-.8145;.5785,-3.1717,-.0785;1.5851,-1.2674,-.8329;.4792,-1.2248,1.2327;.9817,-.3056,1.3863;-.4599,-1.1462,1.6437;.6835,.9611,-1.7929;-2.3693,-.0762,-2.2599;-1.8585,-.9632,2.1898;-2.3691,-1.7268,1.9004;1.5992,.9484,1.6537;.9145,1.6004,1.3779;-2.2165,-.2046,1.6694;2.319,1.0773,.9925;.14,1.7447,-1.9256;-.7682,1.399,-2.0763;-2.4592,.8717,-2.1204;-2.6462,.9543,-1.1656;-.3271,2.5187,.5913;-.1118,2.3209,-.3558;-.3161,3.4781,.6736;3.432,1.4265,-.3235;3.5018,.5867,-.7902;2.8633,1.9574,-.8936;-2.6533,1.1384,.6805;-3.3809,1.656,1.0398;-1.8633,1.725,.7217; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.9388463193 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 2.026e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4828,-1.7882,-.1605;-.6972,-1.4437,-.8145;.5785,-3.1717,-.0785;1.5851,-1.2674,-.8329;.4792,-1.2248,1.2327;.9817,-.3056,1.3863;-.4599,-1.1462,1.6437;.6835,.9611,-1.7929;-2.3693,-.0762,-2.2599;-1.8585,-.9632,2.1898;-2.3691,-1.7268,1.9004;1.5992,.9484,1.6537;.9145,1.6004,1.3779;-2.2165,-.2046,1.6694;2.319,1.0773,.9925;.14,1.7447,-1.9256;-.7682,1.399,-2.0763;-2.4592,.8717,-2.1204;-2.6462,.9543,-1.1656;-.3271,2.5187,.5913;-.1118,2.3209,-.3558;-.3161,3.4781,.6736;3.432,1.4265,-.3235;3.5018,.5867,-.7902;2.8633,1.9574,-.8936;-2.6533,1.1384,.6805;-3.3809,1.656,1.0398;-1.8633,1.725,.7217; 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 2000 GEPOL Volume 1277.3177 GEPOL Surface-area 952.5210 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31450414 946.93884632 -1881.25335046 -3181.56494142 1300.31159096 -0.08440568 -1862.82808085 928.51357671 2.00624754 55.999962611900 55.999962611900 111.999925223801 -59.250298263755 -5.082492610817 -64.332790874573 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6489 -681.5518 -681.4712 -531.0250 -530.5923 -530.5471 -530.5417 -530.5411 -530.3506 -530.2231 -530.2005 -192.1638 -35.6201 -34.3368 -34.2338 -31.3455 -30.7635 -30.6693 -30.4790 -30.2524 -30.1813 -29.9685 -29.7874 -17.5855 -17.1869 -16.5679 -16.2960 -16.2149 -16.1291 -16.0518 -15.9993 -15.8730 -15.8243 -15.2306 -14.9684 -13.5256 -13.4072 -13.0261 -12.8617 -12.7784 -12.6591 -12.5042 -12.3257 -12.2602 -12.1111 -11.8698 -11.7255 -11.4486 -11.2075 -10.4349 -10.4187 -10.3655 -10.2725 -10.2187 -10.1492 -10.0292 2.5526 3.5359 4.3763 4.4701 5.0118 5.6557 5.8049 6.2170 6.8545 7.3482 7.6623 7.8784 7.9307 8.5793 8.9136 9.1862 9.3915 9.5051 10.1573 10.4510 11.5014 13.2374 13.8918 15.1503 21.7130 22.2021 22.8003 22.9923 23.0993 23.5794 23.8022 24.1793 24.6930 25.0229 25.1972 25.6069 26.1147 26.4044 26.5972 26.7437 26.8805 27.2205 27.8236 27.9235 28.5034 28.7328 29.4879 29.8565 30.0928 30.3673 30.7449 30.8719 31.3564 31.5057 31.9760 32.0607 32.3329 32.4683 32.5600 32.8742 32.9151 33.1855 33.7253 33.8852 34.2978 34.5743 34.7533 35.1738 35.7705 35.8518 36.5755 36.6659 36.7478 37.1473 37.2461 37.6131 38.1090 39.4278 39.9530 41.0165 41.1740 45.0647 45.8024 45.9721 46.9032 47.3470 47.7680 47.8642 47.9480 48.0310 48.1145 48.2033 48.2426 48.2832 48.3099 48.3977 48.4600 48.5607 48.5772 48.7286 48.9412 49.0398 49.1215 49.2113 49.3879 49.7168 49.8883 50.0789 51.4624 51.5481 52.0066 52.8016 52.8508 53.4319 53.9137 54.4661 54.9251 55.0941 56.3229 60.4331 64.9363 66.2308 67.1320 67.3177 68.5739 68.8655 69.3579 69.9600 70.0648 70.4158 70.8956 72.6564 73.2320 73.5630 74.4716 74.5649 75.1197 75.3597 76.6382 80.5728 82.4870 87.9338 88.8141 88.9788 270.2849 686.8523 688.3105 691.2873 692.9387 694.0864 696.0868 696.6239 698.9582 890.4903 891.1507 899.2223 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699799 -0.402502 -0.392427 -0.403581 -0.823645 0.525659 0.523054 0.463100 0.459405 -0.901693 0.474340 -0.936114 0.472723 0.477329 0.467928 -0.913876 0.459329 -0.904768 0.460109 -0.893549 0.475783 0.476423 -0.868353 0.469582 0.471620 -0.890380 0.475005 0.479698 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3002 9.4025 9.3924 9.4036 8.8236 0.4743 0.4769 0.5369 0.5406 8.9017 0.5257 8.9361 0.5273 0.5227 0.5321 8.9139 0.5407 8.9048 0.5399 8.8935 0.5242 0.5236 8.8684 0.5304 0.5284 8.8904 0.5250 0.5203 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6998 -0.4025 -0.3924 -0.4036 -0.8236 0.5257 0.5231 0.4631 0.4594 -0.9017 0.4743 -0.9361 0.4727 0.4773 0.4679 -0.9139 0.4593 -0.9048 0.4601 -0.8935 0.4758 0.4764 -0.8684 0.4696 0.4716 -0.8904 0.4750 0.4797 3.6737 1.0001 1.0076 0.9944 1.8062 0.7430 0.7481 0.7810 0.7786 1.6715 0.7604 1.6392 0.8000 0.7960 0.8074 1.6348 0.8163 1.6416 0.8094 1.7062 0.7973 0.7587 1.6874 0.7688 0.7650 1.7074 0.7597 0.7890 3.6737 1.0001 1.0076 0.9944 1.8062 0.7430 0.7481 0.7810 0.7786 1.6715 0.7604 1.6392 0.8000 0.7960 0.8074 1.6348 0.8163 1.6416 0.8094 1.7062 0.7973 0.7587 1.6874 0.7688 0.7650 1.7074 0.7597 0.7890 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9443 0.9792 0.9249 0.7600 0.4691 0.5199 0.2687 0.2243 0.7526 0.7681 0.7595 0.6425 0.6539 0.6552 0.1439 0.1505 0.1499 0.6597 0.1746 0.1551 0.6872 0.1210 0.6181 0.7566 0.1458 0.7584 0.7584 0.7582 0.6392 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011818802 -934.231355642161 -6.74024 4.75365 -1.98659 21.00446 -17.77903 3.22543 3.73551 -3.38263 0.35288 3.80453 9.67035 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4789,-1.7878,-.1635;-.7018,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.725,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9914;.1379,1.7527,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.9778866327 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 2.024e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.042 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4789,-1.7878,-.1635;-.7018,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.725,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9914;.1379,1.7527,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; 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 2001 GEPOL Volume 1277.3111 GEPOL Surface-area 952.3509 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31451839 946.97788663 -1881.29240503 -3181.64638959 1300.35398457 -0.08445446 -1862.82604962 928.51153123 2.00624977 55.999958106503 55.999958106503 111.999916213006 -59.250195166022 -5.082515756316 -64.332710922337 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6465 -681.5575 -681.4647 -531.0194 -530.5885 -530.5462 -530.5445 -530.5410 -530.3440 -530.2242 -530.1982 -192.1627 -35.6181 -34.3368 -34.2313 -31.3437 -30.7614 -30.6707 -30.4801 -30.2512 -30.1792 -29.9675 -29.7857 -17.5872 -17.1821 -16.5659 -16.2960 -16.2192 -16.1321 -16.0509 -16.0000 -15.8758 -15.8240 -15.2288 -14.9674 -13.5238 -13.4059 -13.0234 -12.8610 -12.7767 -12.6589 -12.5041 -12.3254 -12.2572 -12.1098 -11.8698 -11.7230 -11.4479 -11.2071 -10.4338 -10.4179 -10.3660 -10.2722 -10.2168 -10.1486 -10.0266 2.5506 3.5340 4.3757 4.4703 5.0127 5.6592 5.8071 6.2189 6.8551 7.3527 7.6664 7.8836 7.9294 8.5846 8.9122 9.1795 9.3945 9.5054 10.1558 10.4515 11.5078 13.2347 13.8924 15.1416 21.7161 22.2082 22.8023 22.9901 23.0955 23.5820 23.7960 24.1805 24.6943 25.0154 25.1995 25.6057 26.1158 26.4039 26.5942 26.7427 26.8780 27.2157 27.8219 27.9234 28.5015 28.7262 29.4906 29.8563 30.0934 30.3665 30.7436 30.8725 31.3641 31.5039 31.9858 32.0455 32.3245 32.4654 32.5558 32.8718 32.9186 33.1842 33.7285 33.8817 34.2951 34.5825 34.7383 35.1812 35.7761 35.8580 36.5863 36.6611 36.7657 37.1625 37.2719 37.6157 38.1267 39.4156 39.9230 41.0106 41.1804 45.0687 45.7991 45.9686 46.8970 47.3471 47.7684 47.8648 47.9477 48.0341 48.1162 48.2080 48.2420 48.2833 48.3095 48.3933 48.4608 48.5605 48.5801 48.7287 48.9398 49.0355 49.1210 49.2097 49.3825 49.7185 49.8962 50.0826 51.4636 51.5508 52.0012 52.8011 52.8452 53.4337 53.9154 54.4715 54.9295 55.0955 56.3215 60.4397 64.9487 66.2407 67.1249 67.3204 68.5629 68.8746 69.3531 69.9591 70.0611 70.4086 70.9087 72.6737 73.2147 73.5742 74.4524 74.5977 75.1163 75.3589 76.6438 80.5916 82.4854 87.9303 88.8046 88.9807 270.2893 686.8532 688.3160 691.2846 692.9449 694.0856 696.0920 696.6260 698.9635 890.4869 891.1482 899.2139 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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699754 -0.402549 -0.392668 -0.403503 -0.823486 0.525603 0.523017 0.463158 0.459352 -0.901745 0.474436 -0.935943 0.472681 0.477321 0.467951 -0.913699 0.459351 -0.904951 0.460093 -0.893682 0.475884 0.476411 -0.868231 0.469532 0.471669 -0.890441 0.474969 0.479712 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3002 9.4025 9.3927 9.4035 8.8235 0.4744 0.4770 0.5368 0.5406 8.9017 0.5256 8.9359 0.5273 0.5227 0.5320 8.9137 0.5406 8.9050 0.5399 8.8937 0.5241 0.5236 8.8682 0.5305 0.5283 8.8904 0.5250 0.5203 5.0000 9.0000 9.0000 9.0000 8.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6998 -0.4025 -0.3927 -0.4035 -0.8235 0.5256 0.5230 0.4632 0.4594 -0.9017 0.4744 -0.9359 0.4727 0.4773 0.4680 -0.9137 0.4594 -0.9050 0.4601 -0.8937 0.4759 0.4764 -0.8682 0.4695 0.4717 -0.8904 0.4750 0.4797 3.6737 1.0001 1.0072 0.9945 1.8063 0.7430 0.7481 0.7808 0.7789 1.6713 0.7604 1.6394 0.8001 0.7961 0.8074 1.6351 0.8163 1.6414 0.8094 1.7061 0.7972 0.7587 1.6876 0.7689 0.7649 1.7073 0.7598 0.7890 3.6737 1.0001 1.0072 0.9945 1.8063 0.7430 0.7481 0.7808 0.7789 1.6713 0.7604 1.6394 0.8001 0.7961 0.8074 1.6351 0.8163 1.6414 0.8094 1.7061 0.7972 0.7587 1.6876 0.7689 0.7649 1.7073 0.7598 0.7890 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9440 0.9788 0.9254 0.7603 0.4689 0.5200 0.2689 0.2242 0.7528 0.7679 0.7594 0.6426 0.6538 0.6551 0.1440 0.1504 0.1501 0.6597 0.1748 0.1551 0.6870 0.1212 0.6178 0.7566 0.1460 0.7584 0.7584 0.7582 0.6391 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 18 25 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011818620 -934.231371149751 -6.69162 4.72384 -1.96778 21.00580 -17.77703 3.22877 3.76251 -3.40161 0.36090 3.79834 9.65460 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4789,-1.7878,-.1635;-.7018,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.725,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9914;.1379,1.7527,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 946.9778866327 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 2.024e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.041 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.4789,-1.7878,-.1635;-.7018,-1.4407,-.8149;.5707,-3.1717,-.0803;1.5817,-1.271,-.8383;.4794,-1.2247,1.2296;.9826,-.3056,1.3829;-.4582,-1.1448,1.6436;.6865,.9721,-1.7941;-2.3613,-.0833,-2.2597;-1.8548,-.9599,2.1938;-2.3681,-1.725,1.9115;1.5982,.948,1.6513;.9137,1.6011,1.3767;-2.2146,-.2037,1.6714;2.3187,1.0776,.9914;.1379,1.7527,-1.9239;-.7681,1.4024,-2.0772;-2.4558,.8643,-2.1211;-2.643,.9468,-1.1666;-.3302,2.5199,.5938;-.1079,2.3228,-.3522;-.3206,3.4792,.6772;3.4341,1.4232,-.3224;3.4982,.5826,-.7881;2.8692,1.9571,-.8923;-2.6538,1.1364,.6781;-3.3831,1.6537,1.0353;-1.8646,1.724,.7211; 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 2001 GEPOL Volume 1277.3111 GEPOL Surface-area 952.3509 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31452798 946.97788663 -1881.29241461 -3181.64707669 1300.35466207 -0.08445561 -1862.82671202 928.51218404 2.00624908 55.999958108977 55.999958108977 111.999916217953 -59.250213288202 -5.082516351866 -64.332729640068 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 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68.8745 69.3527 69.9587 70.0607 70.4081 70.9085 72.6741 73.2146 73.5740 74.4519 74.5973 75.1157 75.3587 76.6432 80.5911 82.4849 87.9302 88.8040 88.9803 270.2886 686.8526 688.3165 691.2838 692.9449 694.0847 696.0911 696.6250 698.9621 890.4872 891.1469 899.2137 -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 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699739 -0.402513 -0.392684 -0.403514 -0.823500 0.525617 0.523019 0.463165 0.459348 -0.901755 0.474445 -0.935969 0.472687 0.477318 0.467968 -0.913703 0.459354 -0.904946 0.460098 -0.893695 0.475882 0.476424 -0.868218 0.469515 0.471684 -0.890460 0.474974 0.479719 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3003 9.4025 9.3927 9.4035 8.8235 0.4744 0.4770 0.5368 0.5407 8.9018 0.5256 8.9360 0.5273 0.5227 0.5320 8.9137 0.5406 8.9049 0.5399 8.8937 0.5241 0.5236 8.8682 0.5305 0.5283 8.8905 0.5250 0.5203 5.0000 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