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:-.9169,-1.8158,.4449;-.1523,-2.8956,.8684;-.3799,-1.3022,-.738;-2.2416,-2.1864,.246;-.9005,-.7775,1.5264;.0409,-.3326,1.7333;-1.5941,-.0292,1.3904;1.7936,3.2002,.5619;-1.0479,2.1348,-1.385;-2.5934,1.0633,1.1388;-2.1412,1.6764,.5096;1.2903,.2612,2.0113;1.3501,1.0673,1.4483;-3.3154,.6704,.6355;1.9546,-.3642,1.6379;1.3892,2.3644,.308;.4586,2.5711,.0632;-1.1763,2.6108,-.5223;-1.5171,3.4836,-.7454;-.6319,1.2277,-2.7331;.3356,1.1494,-2.5735;-.976,.3581,-2.5034;2.0187,1.0216,-2.0381;1.918,1.5293,-1.2088;2.0488,.1035,-1.7508;2.9752,-1.5465,.8672;2.8527,-1.352,-.0675;2.4696,-2.3547,1.0023; 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 938.9639569667 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 2.004e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.025 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:-.9169,-1.8158,.4449;-.1523,-2.8956,.8684;-.3799,-1.3022,-.738;-2.2416,-2.1864,.246;-.9005,-.7775,1.5264;.0409,-.3326,1.7333;-1.5941,-.0292,1.3904;1.7936,3.2002,.5619;-1.0479,2.1348,-1.385;-2.5934,1.0633,1.1388;-2.1412,1.6764,.5096;1.2903,.2612,2.0113;1.3501,1.0673,1.4483;-3.3154,.6704,.6355;1.9546,-.3642,1.6379;1.3892,2.3644,.308;.4586,2.5711,.0632;-1.1763,2.6108,-.5223;-1.5171,3.4836,-.7454;-.6319,1.2277,-2.7331;.3356,1.1494,-2.5735;-.976,.3581,-2.5034;2.0187,1.0216,-2.0381;1.918,1.5293,-1.2088;2.0488,.1035,-1.7508;2.9752,-1.5465,.8672;2.8527,-1.352,-.0675;2.4696,-2.3547,1.0023; 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 2007 GEPOL Volume 1271.7566 GEPOL Surface-area 950.6761 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31473315 938.96395697 -1873.27869012 -3165.41887075 1292.14018063 -0.08766171 -1862.84514663 928.53041348 2.00622954 56.000082904957 56.000082904957 112.000165809915 -59.254513164629 -5.083276349649 -64.337789514278 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 -681.5531 -681.5463 -681.5188 -530.9765 -530.6249 -530.5681 -530.5331 -530.5265 -530.3205 -530.2110 -530.1915 -192.1293 -35.5908 -34.2913 -34.2401 -31.3287 -30.7749 -30.6911 -30.4833 -30.2722 -30.1642 -29.9353 -29.7800 -17.5434 -17.2157 -16.5687 -16.3273 -16.2628 -16.1818 -16.0791 -15.9946 -15.8751 -15.8280 -15.2125 -14.9401 -13.5858 -13.3833 -12.9911 -12.8909 -12.7498 -12.6393 -12.5176 -12.2818 -12.2359 -12.0870 -11.8548 -11.6591 -11.4423 -11.2623 -10.4669 -10.3956 -10.3606 -10.3129 -10.1774 -10.1423 -10.0049 2.4233 3.4038 4.3012 4.3915 4.9881 5.1748 6.2309 6.8062 6.8943 7.5936 7.7460 7.9943 8.2714 8.7826 8.9981 9.1146 9.5157 9.7265 10.3271 10.5421 11.5639 12.9558 13.8511 14.9747 21.6337 22.4569 22.7608 22.9029 23.2152 23.5373 23.7704 24.3787 24.6721 24.7765 25.1978 25.4945 26.0322 26.2140 26.6023 26.8540 27.1089 27.2528 27.7111 28.0120 28.4804 28.7569 29.4769 29.9011 30.2953 30.4355 30.7982 30.8781 31.1912 31.4500 31.8244 31.8714 32.3408 32.4849 32.6984 32.7974 32.8750 33.0294 33.6287 33.8053 34.0285 34.3927 34.6499 35.1813 35.2699 35.7841 36.1704 36.5755 36.9038 37.1725 37.6843 38.5296 38.5830 39.1246 39.8263 41.1257 41.9379 45.2807 46.1149 46.2163 47.0275 47.5103 47.6323 47.8519 47.9334 48.0086 48.0699 48.1333 48.2360 48.2389 48.3243 48.4042 48.4091 48.4550 48.5645 48.6020 48.7745 48.8752 49.0666 49.1322 49.2201 49.3642 49.8072 49.9971 51.6434 51.8853 52.4102 52.5421 53.2101 53.5046 53.7230 54.2393 54.6615 55.1121 57.0985 60.5458 65.1275 67.0582 67.1975 67.2158 68.3861 68.9073 69.1665 69.7539 69.9460 70.0964 71.6095 72.6050 73.1790 73.9263 74.4598 74.7514 75.2598 75.8432 77.0206 80.7125 82.6678 87.8524 88.9446 89.0762 270.3297 687.0244 688.5867 691.3862 693.2173 694.1883 696.2156 696.5592 699.0025 890.5775 891.2401 899.1756 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 0.690573 -0.397160 -0.403471 -0.399677 -0.822048 0.526249 0.523597 0.476353 0.477653 -0.904085 0.481415 -0.940677 0.474414 0.473589 0.470892 -0.890991 0.479656 -0.894107 0.477233 -0.910381 0.459404 0.458914 -0.909848 0.461604 0.462940 -0.869313 0.475388 0.471882 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 4.3094 9.3972 9.4035 9.3997 8.8220 0.4738 0.4764 0.5236 0.5223 8.9041 0.5186 8.9407 0.5256 0.5264 0.5291 8.8910 0.5203 8.8941 0.5228 8.9104 0.5406 0.5411 8.9098 0.5384 0.5371 8.8693 0.5246 0.5281 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 0.6906 -0.3972 -0.4035 -0.3997 -0.8220 0.5262 0.5236 0.4764 0.4777 -0.9041 0.4814 -0.9407 0.4744 0.4736 0.4709 -0.8910 0.4797 -0.8941 0.4772 -0.9104 0.4594 0.4589 -0.9098 0.4616 0.4629 -0.8693 0.4754 0.4719 3.6875 1.0005 0.9995 0.9961 1.8076 0.7403 0.7467 0.7589 0.7962 1.6684 0.7910 1.6316 0.8000 0.7622 0.8031 1.7076 0.7897 1.7071 0.7575 1.6401 0.8156 0.7823 1.6360 0.8089 0.7747 1.6891 0.7618 0.7674 3.6875 1.0005 0.9995 0.9961 1.8076 0.7403 0.7467 0.7589 0.7962 1.6684 0.7910 1.6316 0.8000 0.7622 0.8031 1.7076 0.7897 1.7071 0.7575 1.6401 0.8156 0.7823 1.6360 0.8089 0.7747 1.6891 0.7618 0.7674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9547 0.9376 0.9600 0.7666 0.4672 0.5164 0.2690 0.2252 0.7564 0.6131 0.1803 0.6374 0.7587 0.1510 0.6500 0.6502 0.1468 0.1523 0.6395 0.1273 0.1458 0.7557 0.6614 0.7624 0.1543 0.6809 0.7648 0.7538 0.7546 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011581056 -934.232763966339 8.73705 -8.14736 0.58970 21.57135 -18.04580 3.52555 -2.92513 2.07752 -0.84760 3.67365 9.33767 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:-.9175,-1.8147,.4476;-.1518,-2.8926,.8745;-.3778,-1.3019,-.7341;-2.2405,-2.189,.2467;-.9015,-.7757,1.5283;.0397,-.3304,1.7361;-1.5951,-.0281,1.3895;1.7924,3.199,.563;-1.0455,2.1382,-1.3864;-2.5947,1.0638,1.1384;-2.1423,1.6746,.5071;1.2907,.261,2.0126;1.3522,1.0659,1.4479;-3.3147,.6671,.6351;1.9525,-.3667,1.6393;1.389,2.363,.3082;.4584,2.5692,.0632;-1.177,2.6104,-.5223;-1.5167,3.4843,-.7428;-.6306,1.2289,-2.7334;.3362,1.1452,-2.573;-.9786,.3598,-2.5086;2.02,1.0248,-2.04;1.9177,1.528,-1.2083;2.0493,.1053,-1.7574;2.9743,-1.5494,.8684;2.859,-1.3469,-.0665;2.4645,-2.3569,.9943; 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 938.9181036489 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 2.008e-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 0.018 sec Total time needed 0.032 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:-.9175,-1.8147,.4476;-.1518,-2.8926,.8745;-.3778,-1.3019,-.7341;-2.2405,-2.189,.2467;-.9015,-.7757,1.5283;.0397,-.3304,1.7361;-1.5951,-.0281,1.3895;1.7924,3.199,.563;-1.0455,2.1382,-1.3864;-2.5947,1.0638,1.1384;-2.1423,1.6746,.5071;1.2907,.261,2.0126;1.3522,1.0659,1.4479;-3.3147,.6671,.6351;1.9525,-.3667,1.6393;1.389,2.363,.3082;.4584,2.5692,.0632;-1.177,2.6104,-.5223;-1.5167,3.4843,-.7428;-.6306,1.2289,-2.7334;.3362,1.1452,-2.573;-.9786,.3598,-2.5086;2.02,1.0248,-2.04;1.9177,1.528,-1.2083;2.0493,.1053,-1.7574;2.9743,-1.5494,.8684;2.859,-1.3469,-.0665;2.4645,-2.3569,.9943; 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 1271.7882 GEPOL Surface-area 950.9658 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -934.31472642 938.91810365 -1873.23283006 -3165.32543073 1292.09260067 -0.08774977 -1862.84480968 928.53008327 2.00622989 56.000081943239 56.000081943239 112.000163886478 -59.254519968231 -5.083286904148 -64.337806872378 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 -681.5509 -681.5419 -681.5239 -530.9751 -530.6190 -530.5675 -530.5352 -530.5268 -530.3223 -530.2108 -530.1897 -192.1267 -35.5921 -34.2915 -34.2405 -31.3299 -30.7758 -30.6845 -30.4797 -30.2741 -30.1648 -29.9361 -29.7812 -17.5421 -17.2171 -16.5692 -16.3290 -16.2585 -16.1771 -16.0787 -15.9915 -15.8751 -15.8312 -15.2134 -14.9402 -13.5846 -13.3827 -12.9905 -12.8911 -12.7506 -12.6380 -12.5150 -12.2824 -12.2347 -12.0876 -11.8539 -11.6619 -11.4415 -11.2617 -10.4664 -10.3938 -10.3603 -10.3132 -10.1780 -10.1440 -10.0058 2.4242 3.4037 4.2999 4.3901 4.9858 5.1727 6.2294 6.8118 6.8939 7.5969 7.7458 7.9922 8.2669 8.7812 8.9918 9.1180 9.5205 9.7261 10.3333 10.5369 11.5678 12.9606 13.8527 14.9818 21.6283 22.4597 22.7672 22.9032 23.2170 23.5349 23.7715 24.3792 24.6696 24.7750 25.2010 25.4967 26.0325 26.2122 26.6000 26.8483 27.1146 27.2541 27.7116 28.0075 28.4716 28.7635 29.4747 29.9045 30.2934 30.4383 30.8071 30.8851 31.1864 31.4510 31.8302 31.8688 32.3420 32.4875 32.7064 32.7914 32.8734 33.0291 33.6246 33.8013 34.0303 34.3892 34.6537 35.1791 35.2676 35.7696 36.1673 36.5836 36.9047 37.1757 37.6885 38.5237 38.6034 39.0764 39.8131 41.1288 41.9333 45.2862 46.1081 46.2363 47.0269 47.5058 47.6234 47.8533 47.9387 48.0075 48.0717 48.1312 48.2352 48.2395 48.3293 48.4024 48.4095 48.4550 48.5667 48.6025 48.7831 48.8791 49.0682 49.1390 49.2189 49.3658 49.7985 49.9954 51.6493 51.8787 52.4084 52.5395 53.2162 53.5064 53.7220 54.2451 54.6657 55.1126 57.1177 60.5540 65.1098 67.0884 67.1892 67.2445 68.3982 68.9240 69.1683 69.7555 69.9601 70.0962 71.6106 72.5765 73.1778 73.9114 74.4872 74.7610 75.2579 75.8448 77.0248 80.7062 82.6790 87.8605 88.9387 89.0911 270.3370 687.0231 688.5832 691.4008 693.2182 694.2021 696.2216 696.5670 699.0053 890.5818 891.2484 899.1848 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 0.690026 -0.397394 -0.403293 -0.399315 -0.822002 0.526236 0.523552 0.476405 0.477769 -0.904058 0.481416 -0.940619 0.474451 0.473601 0.470837 -0.890966 0.479636 -0.894124 0.477228 -0.910366 0.459399 0.458992 -0.909774 0.461637 0.462949 -0.869259 0.475230 0.471805 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 4.3100 9.3974 9.4033 9.3993 8.8220 0.4738 0.4764 0.5236 0.5222 8.9041 0.5186 8.9406 0.5255 0.5264 0.5292 8.8910 0.5204 8.8941 0.5228 8.9104 0.5406 0.5410 8.9098 0.5384 0.5371 8.8693 0.5248 0.5282 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 0.6900 -0.3974 -0.4033 -0.3993 -0.8220 0.5262 0.5236 0.4764 0.4778 -0.9041 0.4814 -0.9406 0.4745 0.4736 0.4708 -0.8910 0.4796 -0.8941 0.4772 -0.9104 0.4594 0.4590 -0.9098 0.4616 0.4629 -0.8693 0.4752 0.4718 3.6883 1.0000 0.9997 0.9967 1.8076 0.7403 0.7467 0.7588 0.7961 1.6685 0.7910 1.6317 0.7999 0.7622 0.8032 1.7076 0.7897 1.7071 0.7575 1.6400 0.8156 0.7820 1.6361 0.8089 0.7746 1.6891 0.7620 0.7676 3.6883 1.0000 0.9997 0.9967 1.8076 0.7403 0.7467 0.7588 0.7961 1.6685 0.7910 1.6317 0.7999 0.7622 0.8032 1.7076 0.7897 1.7071 0.7575 1.6400 0.8156 0.7820 1.6361 0.8089 0.7746 1.6891 0.7620 0.7676 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9540 0.9382 0.9606 0.7668 0.4672 0.5163 0.2690 0.2254 0.7564 0.6131 0.1802 0.6373 0.7586 0.1511 0.6500 0.6503 0.1469 0.1523 0.6395 0.1272 0.1458 0.7557 0.6612 0.7627 0.1545 0.6809 0.7649 0.7539 0.7544 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011578304 -934.232760537737 8.72981 -8.14558 0.58422 21.56356 -18.04027 3.52329 -2.96508 2.09635 -0.86873 3.67554 9.34248 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:-.9172,-1.8145,.4499;-.1517,-2.8924,.8777;-.3773,-1.3019,-.7315;-2.2398,-2.1892,.2489;-.9021,-.7751,1.5302;.0393,-.3304,1.7383;-1.5953,-.0274,1.3902;1.7926,3.1968,.5637;-1.0482,2.1355,-1.3857;-2.5961,1.0631,1.1371;-2.1431,1.676,.5083;1.2908,.2603,2.0139;1.3511,1.0654,1.4492;-3.3144,.6663,.6314;1.9522,-.367,1.6393;1.3894,2.3609,.3082;.4587,2.5674,.0637;-1.1768,2.6099,-.5224;-1.5159,3.4838,-.7435;-.6302,1.2305,-2.735;.3368,1.1507,-2.5744;-.9753,.3603,-2.5104;2.0201,1.024,-2.0413;1.9184,1.5299,-1.2111;2.0497,.1053,-1.756;2.9737,-1.549,.8659;2.8581,-1.346,-.0688;2.464,-2.3567,.9918; 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 938.9115519746 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 2.008e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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:-.9172,-1.8145,.4499;-.1517,-2.8924,.8777;-.3773,-1.3019,-.7315;-2.2398,-2.1892,.2489;-.9021,-.7751,1.5302;.0393,-.3304,1.7383;-1.5953,-.0274,1.3902;1.7926,3.1968,.5637;-1.0482,2.1355,-1.3857;-2.5961,1.0631,1.1371;-2.1431,1.676,.5083;1.2908,.2603,2.0139;1.3511,1.0654,1.4492;-3.3144,.6663,.6314;1.9522,-.367,1.6393;1.3894,2.3609,.3082;.4587,2.5674,.0637;-1.1768,2.6099,-.5224;-1.5159,3.4838,-.7435;-.6302,1.2305,-2.735;.3368,1.1507,-2.5744;-.9753,.3603,-2.5104;2.0201,1.024,-2.0413;1.9184,1.5299,-1.2111;2.0497,.1053,-1.756;2.9737,-1.549,.8659;2.8581,-1.346,-.0688;2.464,-2.3567,.9918; 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 1271.8453 GEPOL Surface-area 950.8793 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31474884 938.91155197 -1873.22630081 -3165.31237945 1292.08607864 -0.08776112 -1862.84600016 928.53125132 2.00622865 56.000081029929 56.000081029929 112.000162059858 -59.254520809699 -5.083279553255 -64.337800362954 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 -681.5525 -681.5393 -681.5237 -530.9741 -530.6268 -530.5690 -530.5341 -530.5286 -530.3224 -530.2083 -530.1942 -192.1251 -35.5923 -34.2907 -34.2415 -31.3295 -30.7756 -30.6859 -30.4809 -30.2738 -30.1655 -29.9362 -29.7813 -17.5409 -17.2175 -16.5681 -16.3285 -16.2601 -16.1795 -16.0797 -15.9932 -15.8758 -15.8296 -15.2140 -14.9398 -13.5856 -13.3836 -12.9911 -12.8915 -12.7496 -12.6389 -12.5165 -12.2830 -12.2356 -12.0877 -11.8534 -11.6615 -11.4414 -11.2618 -10.4671 -10.3948 -10.3608 -10.3135 -10.1779 -10.1424 -10.0065 2.4226 3.4027 4.3000 4.3899 4.9855 5.1722 6.2288 6.8112 6.8944 7.5971 7.7462 7.9929 8.2681 8.7805 8.9940 9.1159 9.5174 9.7256 10.3339 10.5368 11.5689 12.9631 13.8523 14.9839 21.6285 22.4619 22.7604 22.9036 23.2176 23.5341 23.7723 24.3789 24.6703 24.7725 25.1992 25.4972 26.0325 26.2098 26.5985 26.8497 27.1109 27.2521 27.7141 28.0088 28.4751 28.7632 29.4717 29.9060 30.2921 30.4415 30.7968 30.8822 31.1933 31.4452 31.8298 31.8685 32.3402 32.4873 32.7013 32.7918 32.8731 33.0343 33.6245 33.8052 34.0338 34.3878 34.6493 35.1787 35.2694 35.7710 36.1695 36.5851 36.9040 37.1756 37.6884 38.5244 38.6029 39.0738 39.8096 41.1271 41.9342 45.2900 46.1067 46.2399 47.0286 47.5067 47.6270 47.8529 47.9371 48.0075 48.0704 48.1296 48.2361 48.2376 48.3275 48.4026 48.4096 48.4542 48.5694 48.6021 48.7815 48.8790 49.0682 49.1386 49.2205 49.3669 49.7965 49.9948 51.6548 51.8766 52.4091 52.5432 53.2207 53.5079 53.7277 54.2410 54.6603 55.1114 57.1199 60.5562 65.1107 67.0938 67.1933 67.2220 68.3862 68.9163 69.1590 69.7461 69.9572 70.0937 71.6039 72.5758 73.1828 73.9260 74.4688 74.7565 75.2641 75.8448 77.0209 80.7028 82.6853 87.8666 88.9458 89.0872 270.3410 687.0223 688.5801 691.3914 693.2157 694.1917 696.2158 696.5658 699.0048 890.5825 891.2532 899.1893 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 0.689878 -0.397547 -0.403204 -0.399162 -0.821983 0.526222 0.523560 0.476385 0.477741 -0.904052 0.481411 -0.940584 0.474440 0.473634 0.470849 -0.890914 0.479633 -0.894116 0.477247 -0.910365 0.459355 0.459008 -0.909777 0.461640 0.462990 -0.869399 0.475278 0.471831 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 4.3101 9.3975 9.4032 9.3992 8.8220 0.4738 0.4764 0.5236 0.5223 8.9041 0.5186 8.9406 0.5256 0.5264 0.5292 8.8909 0.5204 8.8941 0.5228 8.9104 0.5406 0.5410 8.9098 0.5384 0.5370 8.8694 0.5247 0.5282 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 0.6899 -0.3975 -0.4032 -0.3992 -0.8220 0.5262 0.5236 0.4764 0.4777 -0.9041 0.4814 -0.9406 0.4744 0.4736 0.4708 -0.8909 0.4796 -0.8941 0.4772 -0.9104 0.4594 0.4590 -0.9098 0.4616 0.4630 -0.8694 0.4753 0.4718 3.6885 0.9998 0.9998 0.9969 1.8077 0.7403 0.7467 0.7588 0.7961 1.6685 0.7910 1.6317 0.7999 0.7622 0.8032 1.7077 0.7897 1.7071 0.7575 1.6400 0.8156 0.7819 1.6361 0.8089 0.7746 1.6889 0.7619 0.7676 3.6885 0.9998 0.9998 0.9969 1.8077 0.7403 0.7467 0.7588 0.7961 1.6685 0.7910 1.6317 0.7999 0.7622 0.8032 1.7077 0.7897 1.7071 0.7575 1.6399 0.8156 0.7819 1.6361 0.8089 0.7746 1.6889 0.7619 0.7676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9538 0.9384 0.9608 0.7668 0.4672 0.5163 0.2690 0.2254 0.7564 0.6132 0.1801 0.6374 0.7586 0.1510 0.6499 0.6504 0.1469 0.1522 0.6396 0.1272 0.1458 0.7556 0.6612 0.7627 0.1545 0.6809 0.7648 0.7539 0.7544 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011578199 -934.232784760679 8.72809 -8.14264 0.58545 21.56727 -18.03737 3.52990 -2.98671 2.11548 -0.87123 3.68266 9.36059 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:-.9166,-1.8144,.4535;-.151,-2.8925,.8815;-.3776,-1.3017,-.7281;-2.239,-2.1893,.2532;-.9029,-.7745,1.5333;.0387,-.33,1.7409;-1.596,-.0269,1.3922;1.7926,3.1942,.5642;-1.0467,2.1366,-1.3872;-2.5972,1.0626,1.1349;-2.1447,1.6736,.5039;1.2906,.2596,2.016;1.3505,1.0647,1.4512;-3.3165,.6649,.6313;1.9519,-.3676,1.6409;1.3892,2.3582,.309;.4586,2.565,.0644;-1.1767,2.609,-.523;-1.5159,3.4833,-.7425;-.6284,1.2333,-2.7377;.3385,1.1521,-2.5767;-.9754,.3637,-2.513;2.0211,1.0252,-2.0427;1.9193,1.5291,-1.2113;2.0518,.1059,-1.7595;2.9725,-1.5483,.8629;2.8584,-1.3441,-.0713;2.4624,-2.3558,.987; 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 938.8590535645 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 2.007e-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:-.9166,-1.8144,.4535;-.151,-2.8925,.8815;-.3776,-1.3017,-.7281;-2.239,-2.1893,.2532;-.9029,-.7745,1.5333;.0387,-.33,1.7409;-1.596,-.0269,1.3922;1.7926,3.1942,.5642;-1.0467,2.1366,-1.3872;-2.5972,1.0626,1.1349;-2.1447,1.6736,.5039;1.2906,.2596,2.016;1.3505,1.0647,1.4512;-3.3165,.6649,.6313;1.9519,-.3676,1.6409;1.3892,2.3582,.309;.4586,2.565,.0644;-1.1767,2.609,-.523;-1.5159,3.4833,-.7425;-.6284,1.2333,-2.7377;.3385,1.1521,-2.5767;-.9754,.3637,-2.513;2.0211,1.0252,-2.0427;1.9193,1.5291,-1.2113;2.0518,.1059,-1.7595;2.9725,-1.5483,.8629;2.8584,-1.3441,-.0713;2.4624,-2.3558,.987; 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 1271.8940 GEPOL Surface-area 950.9827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31469548 938.85905356 -1873.17374904 -3165.21204776 1292.03829872 -0.08778225 -1862.84587679 928.53118131 2.00622867 56.000082109853 56.000082109853 112.000164219706 -59.254676509593 -5.083285172454 -64.337961682047 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 -681.5492 -681.5428 -681.5208 -530.9741 -530.6222 -530.5668 -530.5381 -530.5245 -530.3221 -530.2083 -530.1886 -192.1245 -35.5919 -34.2903 -34.2413 -31.3290 -30.7754 -30.6863 -30.4817 -30.2731 -30.1641 -29.9360 -29.7803 -17.5393 -17.2183 -16.5680 -16.3279 -16.2616 -16.1801 -16.0792 -15.9921 -15.8751 -15.8300 -15.2139 -14.9394 -13.5866 -13.3816 -12.9906 -12.8898 -12.7487 -12.6380 -12.5155 -12.2822 -12.2349 -12.0872 -11.8530 -11.6613 -11.4411 -11.2615 -10.4672 -10.3950 -10.3604 -10.3130 -10.1770 -10.1419 -10.0049 2.4235 3.4038 4.3005 4.3882 4.9852 5.1711 6.2293 6.8142 6.8938 7.5953 7.7452 7.9930 8.2709 8.7789 8.9931 9.1173 9.5196 9.7249 10.3364 10.5342 11.5681 12.9633 13.8511 14.9842 21.6296 22.4641 22.7632 22.9051 23.2160 23.5339 23.7724 24.3775 24.6721 24.7718 25.2009 25.4962 26.0340 26.2105 26.6004 26.8512 27.1094 27.2548 27.7130 28.0089 28.4754 28.7654 29.4684 29.9075 30.2861 30.4474 30.7954 30.8824 31.1930 31.4444 31.8322 31.8690 32.3423 32.4867 32.7059 32.7928 32.8790 33.0375 33.6229 33.8038 34.0355 34.3837 34.6471 35.1771 35.2658 35.7627 36.1653 36.5845 36.9054 37.1716 37.6897 38.5199 38.6050 39.0484 39.7982 41.1238 41.9376 45.2918 46.1080 46.2379 47.0256 47.5084 47.6279 47.8551 47.9371 48.0090 48.0701 48.1295 48.2376 48.2382 48.3267 48.4018 48.4103 48.4550 48.5711 48.6030 48.7801 48.8798 49.0680 49.1354 49.2203 49.3682 49.7962 49.9964 51.6597 51.8801 52.4108 52.5470 53.2229 53.5071 53.7299 54.2407 54.6531 55.1131 57.1182 60.5558 65.1202 67.0927 67.2010 67.2239 68.3917 68.9146 69.1587 69.7517 69.9585 70.0948 71.5946 72.5924 73.1806 73.9218 74.4717 74.7591 75.2556 75.8449 77.0160 80.6981 82.6884 87.8694 88.9573 89.0762 270.3409 687.0205 688.5854 691.3915 693.2123 694.1950 696.2174 696.5622 699.0047 890.5835 891.2554 899.1920 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 0.689729 -0.397762 -0.403120 -0.399017 -0.821964 0.526232 0.523551 0.476394 0.477738 -0.904104 0.481455 -0.940560 0.474461 0.473595 0.470851 -0.890858 0.479633 -0.894097 0.477238 -0.910352 0.459418 0.459023 -0.909736 0.461668 0.462991 -0.869433 0.475221 0.471807 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 4.3103 9.3978 9.4031 9.3990 8.8220 0.4738 0.4764 0.5236 0.5223 8.9041 0.5185 8.9406 0.5255 0.5264 0.5291 8.8909 0.5204 8.8941 0.5228 8.9104 0.5406 0.5410 8.9097 0.5383 0.5370 8.8694 0.5248 0.5282 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 0.6897 -0.3978 -0.4031 -0.3990 -0.8220 0.5262 0.5236 0.4764 0.4777 -0.9041 0.4815 -0.9406 0.4745 0.4736 0.4709 -0.8909 0.4796 -0.8941 0.4772 -0.9104 0.4594 0.4590 -0.9097 0.4617 0.4630 -0.8694 0.4752 0.4718 3.6887 0.9996 0.9998 0.9970 1.8077 0.7403 0.7467 0.7588 0.7961 1.6684 0.7910 1.6318 0.7999 0.7622 0.8032 1.7078 0.7897 1.7071 0.7575 1.6400 0.8156 0.7818 1.6362 0.8088 0.7745 1.6888 0.7620 0.7676 3.6887 0.9996 0.9998 0.9970 1.8077 0.7403 0.7467 0.7588 0.7961 1.6684 0.7910 1.6318 0.7999 0.7622 0.8032 1.7078 0.7897 1.7071 0.7575 1.6400 0.8156 0.7818 1.6362 0.8088 0.7745 1.6888 0.7620 0.7676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9534 0.9388 0.9609 0.7667 0.4672 0.5164 0.2690 0.2253 0.7564 0.6132 0.1802 0.6373 0.7586 0.1511 0.6498 0.6506 0.1470 0.1521 0.6396 0.1272 0.1457 0.7556 0.6612 0.7629 0.1545 0.6809 0.7648 0.7539 0.7543 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011575474 -934.232748578807 8.72421 -8.13918 0.58503 21.56611 -18.03686 3.52925 -3.02109 2.14243 -0.87866 3.68374 9.36331 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:-.9167,-1.814,.4583;-.1507,-2.8915,.8877;-.3768,-1.3016,-.723;-2.2387,-2.1902,.2569;-.9043,-.7736,1.5377;.0376,-.3296,1.7453;-1.5973,-.0261,1.3947;1.7919,3.191,.5655;-1.0455,2.1369,-1.3878;-2.6,1.061,1.1328;-2.1456,1.6744,.5053;1.2906,.2589,2.0184;1.351,1.0634,1.4528;-3.3158,.6625,.625;1.9507,-.3692,1.6429;1.3892,2.3551,.3092;.4586,2.5618,.0645;-1.1771,2.6078,-.523;-1.5151,3.4827,-.7417;-.6265,1.2362,-2.7396;.3405,1.1533,-2.5794;-.9743,.366,-2.5185;2.0232,1.0275,-2.0455;1.9207,1.5298,-1.2133;2.0515,.1075,-1.764;2.9713,-1.5482,.86;2.86,-1.3402,-.0736;2.4594,-2.3552,.9796; 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 938.7628009153 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 2.009e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 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:-.9167,-1.814,.4583;-.1507,-2.8915,.8877;-.3768,-1.3016,-.723;-2.2387,-2.1902,.2569;-.9043,-.7736,1.5377;.0376,-.3296,1.7453;-1.5973,-.0261,1.3947;1.7919,3.191,.5655;-1.0455,2.1369,-1.3878;-2.6,1.061,1.1328;-2.1456,1.6744,.5053;1.2906,.2589,2.0184;1.351,1.0634,1.4528;-3.3158,.6625,.625;1.9507,-.3692,1.6429;1.3892,2.3551,.3092;.4586,2.5618,.0645;-1.1771,2.6078,-.523;-1.5151,3.4827,-.7417;-.6265,1.2362,-2.7396;.3405,1.1533,-2.5794;-.9743,.366,-2.5185;2.0232,1.0275,-2.0455;1.9207,1.5298,-1.2133;2.0515,.1075,-1.764;2.9713,-1.5482,.86;2.86,-1.3402,-.0736;2.4594,-2.3552,.9796; 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 2004 GEPOL Volume 1271.9968 GEPOL Surface-area 951.2627 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31469236 938.76280092 -1873.07749328 -3165.02147075 1291.94397747 -0.08778748 -1862.84555874 928.53086637 2.00622901 56.000081287921 56.000081287921 112.000162575842 -59.254548032483 -5.083258551776 -64.337806584259 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 -681.5485 -681.5399 -681.5230 -530.9749 -530.6188 -530.5681 -530.5371 -530.5290 -530.3230 -530.2100 -530.1937 -192.1242 -35.5911 -34.2898 -34.2404 -31.3289 -30.7757 -30.6855 -30.4817 -30.2740 -30.1653 -29.9363 -29.7812 -17.5367 -17.2205 -16.5670 -16.3295 -16.2606 -16.1790 -16.0780 -15.9901 -15.8747 -15.8319 -15.2130 -14.9389 -13.5871 -13.3840 -12.9907 -12.8901 -12.7486 -12.6383 -12.5152 -12.2834 -12.2343 -12.0871 -11.8525 -11.6626 -11.4406 -11.2621 -10.4669 -10.3940 -10.3603 -10.3131 -10.1773 -10.1437 -10.0059 2.4242 3.4049 4.3003 4.3855 4.9854 5.1702 6.2282 6.8173 6.8914 7.5946 7.7427 7.9923 8.2714 8.7741 8.9889 9.1165 9.5181 9.7233 10.3386 10.5304 11.5661 12.9613 13.8490 14.9839 21.6261 22.4676 22.7595 22.9051 23.2152 23.5308 23.7743 24.3778 24.6711 24.7665 25.2003 25.4972 26.0328 26.2087 26.6004 26.8509 27.1107 27.2577 27.7175 28.0081 28.4749 28.7692 29.4615 29.9099 30.2797 30.4529 30.7947 30.8839 31.1955 31.4413 31.8348 31.8678 32.3413 32.4907 32.7085 32.7922 32.8789 33.0422 33.6203 33.8060 34.0395 34.3777 34.6423 35.1744 35.2649 35.7527 36.1643 36.5857 36.9055 37.1685 37.6935 38.5073 38.6126 39.0085 39.7847 41.1200 41.9332 45.2917 46.1041 46.2386 47.0218 47.5055 47.6264 47.8530 47.9381 48.0070 48.0691 48.1274 48.2361 48.2389 48.3273 48.4008 48.4095 48.4547 48.5716 48.6024 48.7808 48.8805 49.0666 49.1345 49.2184 49.3702 49.7890 49.9942 51.6636 51.8751 52.4099 52.5490 53.2285 53.5084 53.7287 54.2415 54.6478 55.1126 57.1237 60.5531 65.1247 67.1000 67.1975 67.2226 68.3823 68.9088 69.1500 69.7494 69.9531 70.0926 71.5818 72.6017 73.1783 73.9147 74.4784 74.7535 75.2744 75.8425 77.0097 80.6860 82.6925 87.8689 88.9542 89.0765 270.3376 687.0149 688.5870 691.3873 693.2071 694.1868 696.2155 696.5557 698.9992 890.5840 891.2574 899.1936 -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 0.689681 -0.397948 -0.403096 -0.398951 -0.821957 0.526260 0.523554 0.476395 0.477756 -0.904159 0.481435 -0.940520 0.474477 0.473641 0.470843 -0.890777 0.479608 -0.894146 0.477230 -0.910274 0.459467 0.459085 -0.909723 0.461678 0.463034 -0.869479 0.475115 0.471771 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 4.3103 9.3979 9.4031 9.3990 8.8220 0.4737 0.4764 0.5236 0.5222 8.9042 0.5186 8.9405 0.5255 0.5264 0.5292 8.8908 0.5204 8.8941 0.5228 8.9103 0.5405 0.5409 8.9097 0.5383 0.5370 8.8695 0.5249 0.5282 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 0.6897 -0.3979 -0.4031 -0.3990 -0.8220 0.5263 0.5236 0.4764 0.4778 -0.9042 0.4814 -0.9405 0.4745 0.4736 0.4708 -0.8908 0.4796 -0.8941 0.4772 -0.9103 0.4595 0.4591 -0.9097 0.4617 0.4630 -0.8695 0.4751 0.4718 3.6888 0.9994 0.9998 0.9971 1.8078 0.7403 0.7467 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7622 0.8032 1.7080 0.7897 1.7071 0.7575 1.6400 0.8155 0.7816 1.6362 0.8088 0.7745 1.6887 0.7621 0.7677 3.6888 0.9994 0.9998 0.9971 1.8078 0.7403 0.7467 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7622 0.8032 1.7080 0.7897 1.7071 0.7575 1.6400 0.8155 0.7816 1.6362 0.8088 0.7745 1.6887 0.7621 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9530 0.9392 0.9610 0.7667 0.4672 0.5165 0.2689 0.2252 0.7564 0.6132 0.1802 0.6373 0.7586 0.1511 0.6497 0.6508 0.1471 0.1518 0.6397 0.1271 0.1457 0.7556 0.6611 0.7631 0.1545 0.6810 0.7648 0.7540 0.7543 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011571783 -934.232769421389 8.72360 -8.13770 0.58590 21.56553 -18.03375 3.53178 -3.07045 2.17652 -0.89394 3.68997 9.37916 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:-.9175,-1.8141,.4581;-.1511,-2.8911,.8874;-.3773,-1.3016,-.7231;-2.2395,-2.1907,.2565;-.9046,-.7739,1.5378;.0373,-.3298,1.7453;-1.5977,-.0268,1.3947;1.7922,3.1911,.5659;-1.0453,2.1371,-1.3883;-2.5989,1.0618,1.1332;-2.1451,1.6722,.5024;1.2905,.2587,2.0185;1.3505,1.0636,1.4533;-3.3163,.6626,.6283;1.9505,-.3689,1.6418;1.3894,2.3552,.3094;.4589,2.5619,.0646;-1.1763,2.6079,-.5234;-1.5147,3.4827,-.742;-.6269,1.2354,-2.7397;.3402,1.1547,-2.5794;-.9726,.3648,-2.5173;2.0229,1.0281,-2.0459;1.9207,1.531,-1.214;2.052,.1085,-1.7635;2.9715,-1.5478,.8597;2.8583,-1.341,-.0741;2.4605,-2.3552,.9811; 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 938.7498069710 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 2.010e-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 0.011 sec Total time needed 0.025 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:-.9175,-1.8141,.4581;-.1511,-2.8911,.8874;-.3773,-1.3016,-.7231;-2.2395,-2.1907,.2565;-.9046,-.7739,1.5378;.0373,-.3298,1.7453;-1.5977,-.0268,1.3947;1.7922,3.1911,.5659;-1.0453,2.1371,-1.3883;-2.5989,1.0618,1.1332;-2.1451,1.6722,.5024;1.2905,.2587,2.0185;1.3505,1.0636,1.4533;-3.3163,.6626,.6283;1.9505,-.3689,1.6418;1.3894,2.3552,.3094;.4589,2.5619,.0646;-1.1763,2.6079,-.5234;-1.5147,3.4827,-.742;-.6269,1.2354,-2.7397;.3402,1.1547,-2.5794;-.9726,.3648,-2.5173;2.0229,1.0281,-2.0459;1.9207,1.531,-1.214;2.052,.1085,-1.7635;2.9715,-1.5478,.8597;2.8583,-1.341,-.0741;2.4605,-2.3552,.9811; 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 2004 GEPOL Volume 1272.0078 GEPOL Surface-area 951.1868 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31468382 938.74980697 -1873.06449079 -3164.99252181 1291.92803102 -0.08780307 -1862.84531861 928.53063479 2.00622925 56.000082118191 56.000082118191 112.000164236382 -59.254590784095 -5.083257805336 -64.337848589431 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 -681.5512 -681.5411 -681.5220 -530.9765 -530.6171 -530.5673 -530.5375 -530.5224 -530.3230 -530.2112 -530.1926 -192.1245 -35.5912 -34.2899 -34.2408 -31.3295 -30.7762 -30.6843 -30.4807 -30.2750 -30.1654 -29.9366 -29.7821 -17.5366 -17.2211 -16.5670 -16.3286 -16.2592 -16.1775 -16.0774 -15.9909 -15.8747 -15.8310 -15.2130 -14.9390 -13.5872 -13.3830 -12.9909 -12.8899 -12.7485 -12.6386 -12.5155 -12.2839 -12.2358 -12.0872 -11.8528 -11.6631 -11.4411 -11.2631 -10.4667 -10.3939 -10.3599 -10.3124 -10.1779 -10.1436 -10.0065 2.4239 3.4049 4.3006 4.3859 4.9847 5.1709 6.2283 6.8148 6.8910 7.5953 7.7459 7.9941 8.2683 8.7755 8.9892 9.1188 9.5195 9.7240 10.3385 10.5298 11.5651 12.9603 13.8474 14.9828 21.6253 22.4674 22.7591 22.9046 23.2150 23.5310 23.7715 24.3769 24.6729 24.7691 25.2012 25.4976 26.0360 26.2098 26.6001 26.8526 27.1105 27.2587 27.7158 28.0111 28.4763 28.7698 29.4638 29.9083 30.2807 30.4553 30.7943 30.8848 31.1935 31.4403 31.8356 31.8686 32.3434 32.4892 32.7087 32.7915 32.8806 33.0414 33.6208 33.8040 34.0378 34.3771 34.6437 35.1745 35.2648 35.7548 36.1657 36.5850 36.9023 37.1683 37.6920 38.5086 38.6107 39.0230 39.7870 41.1205 41.9336 45.2903 46.1012 46.2378 47.0238 47.5061 47.6271 47.8543 47.9368 48.0058 48.0678 48.1275 48.2363 48.2383 48.3289 48.4002 48.4100 48.4544 48.5711 48.6021 48.7833 48.8797 49.0670 49.1354 49.2189 49.3690 49.7895 49.9935 51.6611 51.8728 52.4109 52.5481 53.2274 53.5053 53.7287 54.2408 54.6463 55.1108 57.1281 60.5515 65.1232 67.1012 67.1920 67.2168 68.3924 68.9099 69.1538 69.7507 69.9600 70.0913 71.5831 72.5959 73.1860 73.9194 74.4728 74.7634 75.2543 75.8402 77.0083 80.6851 82.6887 87.8660 88.9456 89.0833 270.3360 687.0170 688.5874 691.3932 693.2089 694.1911 696.2158 696.5606 698.9990 890.5824 891.2551 899.1910 -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 0.689759 -0.397916 -0.403106 -0.399032 -0.821981 0.526289 0.523581 0.476382 0.477744 -0.904158 0.481466 -0.940505 0.474461 0.473583 0.470821 -0.890791 0.479604 -0.894102 0.477232 -0.910271 0.459463 0.459054 -0.909667 0.461643 0.463054 -0.869471 0.475158 0.471705 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 4.3102 9.3979 9.4031 9.3990 8.8220 0.4737 0.4764 0.5236 0.5223 8.9042 0.5185 8.9405 0.5255 0.5264 0.5292 8.8908 0.5204 8.8941 0.5228 8.9103 0.5405 0.5409 8.9097 0.5384 0.5369 8.8695 0.5248 0.5283 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 0.6898 -0.3979 -0.4031 -0.3990 -0.8220 0.5263 0.5236 0.4764 0.4777 -0.9042 0.4815 -0.9405 0.4745 0.4736 0.4708 -0.8908 0.4796 -0.8941 0.4772 -0.9103 0.4595 0.4591 -0.9097 0.4616 0.4631 -0.8695 0.4752 0.4717 3.6887 0.9994 0.9998 0.9971 1.8078 0.7402 0.7466 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7623 0.8032 1.7080 0.7897 1.7071 0.7575 1.6400 0.8155 0.7817 1.6363 0.8088 0.7744 1.6887 0.7621 0.7678 3.6887 0.9994 0.9998 0.9971 1.8078 0.7402 0.7466 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7623 0.8032 1.7080 0.7897 1.7071 0.7575 1.6400 0.8155 0.7817 1.6363 0.8088 0.7744 1.6887 0.7621 0.7678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9531 0.9392 0.9609 0.7666 0.4673 0.5165 0.2689 0.2252 0.7564 0.6132 0.1802 0.6373 0.7586 0.1511 0.6497 0.6508 0.1472 0.1518 0.6397 0.1271 0.1457 0.7556 0.6611 0.7631 0.1545 0.6810 0.7648 0.7540 0.7543 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011571813 -934.232757539219 8.72814 -8.14330 0.58484 21.56504 -18.03461 3.53043 -3.06657 2.17544 -0.89113 3.68783 9.37371 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7736,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5996,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6265;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3409,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0542,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; 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 938.6980103487 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 2.010e-02 Time for diagonalization 0.010 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 0.021 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7736,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5996,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6265;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3409,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0542,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; 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 1272.0414 GEPOL Surface-area 951.2472 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31468547 938.69801035 -1873.01269582 -3164.88844448 1291.87574866 -0.08786755 -1862.84538789 928.53070242 2.00622918 56.000081961845 56.000081961845 112.000163923690 -59.254559840641 -5.083255625607 -64.337815466248 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 -681.5472 -681.5421 -681.5236 -530.9752 -530.6191 -530.5687 -530.5371 -530.5296 -530.3229 -530.2074 -530.1929 -192.1252 -35.5912 -34.2905 -34.2403 -31.3299 -30.7762 -30.6843 -30.4809 -30.2748 -30.1661 -29.9368 -29.7817 -17.5358 -17.2217 -16.5662 -16.3298 -16.2584 -16.1773 -16.0775 -15.9898 -15.8744 -15.8300 -15.2130 -14.9392 -13.5877 -13.3834 -12.9907 -12.8898 -12.7482 -12.6388 -12.5160 -12.2849 -12.2365 -12.0872 -11.8535 -11.6636 -11.4411 -11.2630 -10.4670 -10.3946 -10.3611 -10.3127 -10.1776 -10.1425 -10.0064 2.4236 3.4046 4.3006 4.3855 4.9839 5.1697 6.2279 6.8177 6.8904 7.5948 7.7447 7.9934 8.2707 8.7758 8.9873 9.1187 9.5193 9.7241 10.3397 10.5284 11.5636 12.9608 13.8465 14.9827 21.6248 22.4682 22.7598 22.9035 23.2139 23.5303 23.7717 24.3751 24.6734 24.7675 25.2021 25.4975 26.0366 26.2095 26.5996 26.8524 27.1119 27.2597 27.7180 28.0107 28.4767 28.7708 29.4629 29.9099 30.2782 30.4558 30.7916 30.8868 31.1968 31.4387 31.8365 31.8670 32.3434 32.4888 32.7097 32.7916 32.8800 33.0448 33.6187 33.8036 34.0404 34.3766 34.6435 35.1725 35.2613 35.7485 36.1635 36.5854 36.9036 37.1663 37.6920 38.5039 38.6162 39.0124 39.7822 41.1200 41.9336 45.2911 46.0994 46.2368 47.0223 47.5055 47.6256 47.8538 47.9367 48.0053 48.0677 48.1260 48.2369 48.2374 48.3287 48.3995 48.4099 48.4540 48.5719 48.6023 48.7844 48.8806 49.0672 49.1336 49.2188 49.3689 49.7866 49.9931 51.6637 51.8726 52.4110 52.5492 53.2294 53.5054 53.7308 54.2402 54.6442 55.1121 57.1279 60.5497 65.1201 67.1016 67.1947 67.2219 68.3903 68.9140 69.1530 69.7476 69.9594 70.0895 71.5838 72.5893 73.1827 73.9204 74.4749 74.7642 75.2542 75.8422 77.0053 80.6819 82.6900 87.8675 88.9470 89.0809 270.3346 687.0165 688.5862 691.3901 693.2114 694.1919 696.2171 696.5606 699.0008 890.5833 891.2562 899.1935 -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 0.689709 -0.397854 -0.403119 -0.399071 -0.821968 0.526275 0.523581 0.476370 0.477734 -0.904184 0.481460 -0.940491 0.474453 0.473618 0.470798 -0.890777 0.479613 -0.894090 0.477243 -0.910264 0.459479 0.459035 -0.909628 0.461657 0.463072 -0.869496 0.475124 0.471719 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 4.3103 9.3979 9.4031 9.3991 8.8220 0.4737 0.4764 0.5236 0.5223 8.9042 0.5185 8.9405 0.5255 0.5264 0.5292 8.8908 0.5204 8.8941 0.5228 8.9103 0.5405 0.5410 8.9096 0.5383 0.5369 8.8695 0.5249 0.5283 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 0.6897 -0.3979 -0.4031 -0.3991 -0.8220 0.5263 0.5236 0.4764 0.4777 -0.9042 0.4815 -0.9405 0.4745 0.4736 0.4708 -0.8908 0.4796 -0.8941 0.4772 -0.9103 0.4595 0.4590 -0.9096 0.4617 0.4631 -0.8695 0.4751 0.4717 3.6888 0.9995 0.9997 0.9970 1.8079 0.7402 0.7466 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7622 0.8032 1.7080 0.7897 1.7072 0.7575 1.6400 0.8155 0.7816 1.6363 0.8088 0.7744 1.6887 0.7621 0.7678 3.6888 0.9995 0.9997 0.9970 1.8079 0.7402 0.7466 0.7588 0.7961 1.6683 0.7910 1.6319 0.7999 0.7622 0.8032 1.7080 0.7897 1.7072 0.7575 1.6400 0.8155 0.7816 1.6363 0.8088 0.7744 1.6887 0.7621 0.7678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9531 0.9394 0.9609 0.7666 0.4673 0.5165 0.2688 0.2251 0.7564 0.6132 0.1801 0.6373 0.7586 0.1511 0.6497 0.6509 0.1472 0.1518 0.6396 0.1271 0.1457 0.7556 0.6611 0.7632 0.1546 0.6810 0.7649 0.7540 0.7543 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 15 23 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011570165 -934.232763140710 8.73357 -8.14566 0.58791 21.56629 -18.03514 3.53115 -3.09122 2.19195 -0.89927 3.69098 9.38173 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7736,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5996,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6265;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3409,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0542,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; 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 938.6980103487 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 2.010e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 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:-.9179,-1.8142,.4604;-.1513,-2.8909,.8901;-.3781,-1.3019,-.7211;-2.2399,-2.191,.2594;-.9052,-.7736,1.5397;.0368,-.3295,1.7469;-1.5982,-.0265,1.3955;1.7924,3.1899,.5663;-1.0458,2.1363,-1.3886;-2.5996,1.0613,1.1322;-2.1455,1.6717,.5017;1.2905,.2582,2.0196;1.3498,1.063,1.4543;-3.316,.6612,.6265;1.9501,-.3691,1.642;1.3896,2.354,.3099;.4591,2.5609,.065;-1.1758,2.6071,-.5236;-1.5136,3.4822,-.742;-.626,1.2365,-2.7411;.3409,1.1557,-2.5799;-.972,.3659,-2.5191;2.0233,1.0296,-2.0471;1.9211,1.5311,-1.2144;2.0542,.1097,-1.7661;2.9706,-1.548,.8589;2.8599,-1.3381,-.0747;2.4583,-2.3551,.9766; 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 1272.0414 GEPOL Surface-area 951.2472 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31469616 938.69801035 -1873.01270651 -3164.88868012 1291.87597361 -0.08786019 -1862.84563536 928.53093920 2.00622893 56.000081976298 56.000081976298 112.000163952597 -59.254553186935 -5.083255548757 -64.337808735692 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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68.9135 69.1533 69.7478 69.9599 70.0897 71.5838 72.5891 73.1825 73.9203 74.4746 74.7649 75.2543 75.8422 77.0056 80.6820 82.6901 87.8674 88.9473 89.0812 270.3353 687.0161 688.5858 691.3921 693.2101 694.1922 696.2168 696.5617 699.0003 890.5814 891.2575 899.1927 -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 0.689717 -0.397850 -0.403131 -0.399071 -0.821986 0.526278 0.523591 0.476367 0.477720 -0.904152 0.481440 -0.940483 0.474450 0.473605 0.470792 -0.890774 0.479622 -0.894080 0.477245 -0.910271 0.459495 0.459029 -0.909616 0.461641 0.463090 -0.869506 0.475139 0.471697 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 4.3103 9.3979 9.4031 9.3991 8.8220 0.4737 0.4764 0.5236 0.5223 8.9042 0.5186 8.9405 0.5255 0.5264 0.5292 8.8908 0.5204 8.8941 0.5228 8.9103 0.5405 0.5410 8.9096 0.5384 0.5369 8.8695 0.5249 0.5283 5.0000 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