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:.7441,-1.4591,-.242;.3438,-.7371,-1.3699;-.0763,-2.5641,-.0638;2.0744,-1.863,-.4064;.6768,-.6165,.9884;1.2965,.2584,.9732;-.2696,-.3262,1.2942;.8419,4.0202,-.0062;-2.1595,1.7312,-.6646;-1.5844,.1855,1.7621;-1.688,1.0281,1.2695;2.1015,1.3864,.9392;1.6216,2.0693,.4014;-2.2663,-.3983,1.371;2.8755,1.1098,.3968;.7382,3.1903,-.4822;-.1947,2.9302,-.3279;-1.8049,2.326,.0402;-2.4841,2.9919,.1885;-2.6816,.4788,-1.7203;-1.8376,.0929,-1.9771;-3.0434,-.157,-1.0769;4.1143,.3537,-.597;4.7793,.0546,.0319;3.609,-.4434,-.7955;-3.4274,-1.3051,.3428;-3.1034,-2.2009,.1981;-4.3259,-1.4098,.6751; 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 928.4753878869 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.966e-02 Time for diagonalization 0.012 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 0.022 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:.7441,-1.4591,-.242;.3438,-.7371,-1.3699;-.0763,-2.5641,-.0638;2.0744,-1.863,-.4064;.6768,-.6165,.9884;1.2965,.2584,.9732;-.2696,-.3262,1.2942;.8419,4.0202,-.0062;-2.1595,1.7312,-.6646;-1.5844,.1855,1.7621;-1.688,1.0281,1.2695;2.1015,1.3864,.9392;1.6216,2.0693,.4014;-2.2663,-.3983,1.371;2.8755,1.1098,.3968;.7382,3.1903,-.4822;-.1947,2.9302,-.3279;-1.8049,2.326,.0402;-2.4841,2.9919,.1885;-2.6816,.4788,-1.7203;-1.8376,.0929,-1.9771;-3.0434,-.157,-1.0769;4.1143,.3537,-.597;4.7793,.0546,.0319;3.609,-.4434,-.7955;-3.4274,-1.3051,.3428;-3.1034,-2.2009,.1981;-4.3259,-1.4098,.6751; 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 1988 GEPOL Volume 1265.2253 GEPOL Surface-area 935.4864 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31364336 928.47538789 -1862.78903124 -3146.25753936 1283.46850812 -0.08256434 -1862.83061097 928.51696761 2.00624294 56.000019684602 56.000019684602 112.000039369205 -59.252409890409 -5.082758116870 -64.335168007279 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 -681.6603 -681.5830 -681.5553 -530.8850 -530.8779 -530.4982 -530.4786 -530.3068 -530.3010 -530.2874 -530.1804 -192.1698 -35.6278 -34.3344 -34.2778 -31.2413 -30.8541 -30.5714 -30.5538 -30.2893 -30.1825 -29.8722 -29.7771 -17.5912 -17.0871 -16.4747 -16.3221 -16.2379 -16.0916 -16.0681 -16.0346 -15.9944 -15.8530 -15.2251 -14.9653 -13.6168 -13.4122 -13.0669 -12.8854 -12.8610 -12.6355 -12.4670 -12.3506 -12.1502 -12.1030 -11.8005 -11.6389 -11.4846 -11.2315 -10.6322 -10.3744 -10.3041 -10.2363 -10.1669 -10.1229 -10.0287 2.8013 3.6100 3.9953 4.7624 5.1068 5.6288 5.9891 6.1296 6.8372 7.1764 7.4867 7.8213 8.2299 8.5758 8.6920 9.1559 9.2974 9.8832 10.4140 10.6508 11.6919 12.9603 13.9416 14.9148 21.6061 22.4552 22.6855 22.9872 23.3655 23.7121 24.0024 24.1832 24.7037 25.1265 25.3693 25.4972 25.9109 26.0349 26.4697 26.6279 26.8680 27.5971 27.6483 27.9799 28.8192 28.9643 29.4364 29.7873 30.0195 30.2069 30.8327 30.9699 31.0547 31.3768 31.6786 31.9188 32.2277 32.3070 32.5425 32.6235 32.8801 33.0296 33.4555 33.7269 33.8917 34.3631 34.5538 34.7947 35.1201 35.7044 36.3054 36.4433 36.6841 37.1927 37.5018 37.9683 39.0936 40.1756 41.0681 41.3735 42.3150 45.0997 46.1098 46.4823 47.4006 47.5284 47.6206 47.8765 47.9312 47.9532 48.0582 48.0927 48.1618 48.2018 48.2632 48.2942 48.4335 48.5382 48.5797 48.6438 48.7338 48.9539 48.9965 49.1327 49.3282 49.3890 50.0634 50.6652 51.7247 52.0781 52.3379 52.4223 53.1368 53.4735 54.0419 54.6865 54.7229 55.7016 56.6924 60.7884 65.0389 65.6614 66.7688 67.0448 67.3789 68.3469 69.2296 69.6264 69.7692 70.3168 71.8568 72.5186 72.9860 73.6621 73.9390 74.6750 75.1988 75.9417 77.3221 80.9451 82.8838 87.8426 89.0020 89.1123 270.3406 686.5357 688.6430 690.8317 692.8433 693.1564 695.9785 697.1821 699.2819 890.4497 891.2489 899.1072 -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 0.702525 -0.402656 -0.394639 -0.404733 -0.823891 0.524616 0.521403 0.463001 0.473716 -0.931941 0.465800 -0.943755 0.471885 0.470824 0.468273 -0.908928 0.469257 -0.892867 0.473544 -0.902934 0.459781 0.465197 -0.880827 0.470428 0.468935 -0.850036 0.483068 0.484955 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 4.2975 9.4027 9.3946 9.4047 8.8239 0.4754 0.4786 0.5370 0.5263 8.9319 0.5342 8.9438 0.5281 0.5292 0.5317 8.9089 0.5307 8.8929 0.5265 8.9029 0.5402 0.5348 8.8808 0.5296 0.5311 8.8500 0.5169 0.5150 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 0.7025 -0.4027 -0.3946 -0.4047 -0.8239 0.5246 0.5214 0.4630 0.4737 -0.9319 0.4658 -0.9438 0.4719 0.4708 0.4683 -0.9089 0.4693 -0.8929 0.4735 -0.9029 0.4598 0.4652 -0.8808 0.4704 0.4689 -0.8500 0.4831 0.4850 3.6669 1.0019 1.0034 0.9967 1.8021 0.7396 0.7499 0.7698 0.7993 1.6403 0.8068 1.6246 0.8061 0.7997 0.8064 1.6421 0.8018 1.7034 0.7608 1.6488 0.7845 0.8020 1.6720 0.7633 0.7837 1.7503 0.7523 0.7497 3.6669 1.0019 1.0034 0.9967 1.8021 0.7396 0.7499 0.7698 0.7993 1.6403 0.8068 1.6246 0.8061 0.7997 0.8064 1.6421 0.8018 1.7034 0.7608 1.6488 0.7845 0.8020 1.6720 0.7633 0.7837 1.7503 0.7523 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9375 0.9668 0.9093 0.7828 0.4569 0.5027 0.2783 0.2419 0.7709 0.6307 0.1657 0.6670 0.6729 0.1379 0.6269 0.6524 0.1775 0.1242 0.1534 0.6653 0.1357 0.7592 0.7562 0.6924 0.1084 0.7655 0.7293 0.7474 0.7484 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011212221 -934.230184825518 -9.60572 6.43629 -3.16943 16.97914 -15.61245 1.36669 4.57101 -3.50426 1.06675 3.61262 9.18256 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:.7434,-1.46,-.2434;.3437,-.7365,-1.3705;-.078,-2.5643,-.0654;2.0731,-1.866,-.4078;.6771,-.6173,.987;1.2956,.258,.9713;-.269,-.3276,1.2945;.8406,4.0193,-.0101;-2.1608,1.7322,-.6629;-1.584,.185,1.7622;-1.6886,1.0283,1.2713;2.1021,1.3861,.9369;1.6215,2.0684,.399;-2.2646,-.3993,1.3693;2.8765,1.1098,.395;.735,3.1884,-.4839;-.1979,2.9297,-.3266;-1.8077,2.3284,.0419;-2.4879,2.9937,.1894;-2.6794,.4786,-1.7181;-1.8338,.0942,-1.9731;-3.0402,-.1578,-1.0744;4.1192,.3543,-.5961;4.7831,.0571,.0351;3.6131,-.4434,-.7918;-3.4263,-1.3058,.343;-3.1104,-2.2039,.1972;-4.3259,-1.403,.6736; 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 928.3943725292 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.968e-02 Time for diagonalization 0.026 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 0.040 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:.7434,-1.46,-.2434;.3437,-.7365,-1.3705;-.078,-2.5643,-.0654;2.0731,-1.866,-.4078;.6771,-.6173,.987;1.2956,.258,.9713;-.269,-.3276,1.2945;.8406,4.0193,-.0101;-2.1608,1.7322,-.6629;-1.584,.185,1.7622;-1.6886,1.0283,1.2713;2.1021,1.3861,.9369;1.6215,2.0684,.399;-2.2646,-.3993,1.3693;2.8765,1.1098,.395;.735,3.1884,-.4839;-.1979,2.9297,-.3266;-1.8077,2.3284,.0419;-2.4879,2.9937,.1894;-2.6794,.4786,-1.7181;-1.8338,.0942,-1.9731;-3.0402,-.1578,-1.0744;4.1192,.3543,-.5961;4.7831,.0571,.0351;3.6131,-.4434,-.7918;-3.4263,-1.3058,.343;-3.1104,-2.2039,.1972;-4.3259,-1.403,.6736; 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 1988 GEPOL Volume 1265.2388 GEPOL Surface-area 935.4873 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31359518 928.39437253 -1862.70796771 -3146.09399747 1283.38602976 -0.08263897 -1862.82826091 928.51466573 2.00624538 56.000017707628 56.000017707628 112.000035415255 -59.252225953352 -5.082710976545 -64.334936929897 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 -681.6695 -681.5820 -681.5526 -530.8857 -530.8839 -530.4897 -530.4724 -530.3111 -530.2996 -530.2879 -530.1761 -192.1700 -35.6280 -34.3343 -34.2792 -31.2422 -30.8605 -30.5678 -30.5506 -30.2870 -30.1798 -29.8703 -29.7763 -17.5925 -17.0866 -16.4791 -16.3227 -16.2371 -16.0886 -16.0642 -16.0335 -15.9919 -15.8519 -15.2270 -14.9647 -13.6192 -13.4103 -13.0668 -12.8854 -12.8613 -12.6343 -12.4660 -12.3497 -12.1519 -12.1024 -11.8015 -11.6381 -11.4855 -11.2306 -10.6369 -10.3725 -10.3011 -10.2367 -10.1665 -10.1215 -10.0269 2.8026 3.6078 3.9941 4.7638 5.1058 5.6283 5.9925 6.1245 6.8346 7.1704 7.4887 7.8208 8.2326 8.5740 8.6909 9.1552 9.2980 9.8838 10.4116 10.6492 11.6918 12.9612 13.9377 14.9131 21.6078 22.4582 22.6845 22.9851 23.3681 23.7131 24.0051 24.1825 24.7028 25.1308 25.3700 25.4973 25.9144 26.0324 26.4728 26.6359 26.8687 27.5990 27.6509 27.9799 28.8210 28.9687 29.4327 29.7858 30.0181 30.2121 30.8275 30.9714 31.0636 31.3754 31.6790 31.9052 32.2289 32.3048 32.5455 32.6195 32.8786 33.0242 33.4572 33.7279 33.8908 34.3614 34.5514 34.7893 35.1170 35.6910 36.2992 36.4417 36.6879 37.1876 37.5020 37.9655 39.0937 40.1952 41.0704 41.3737 42.3085 45.1057 46.0970 46.4840 47.4075 47.5257 47.6211 47.8794 47.9294 47.9534 48.0547 48.0930 48.1642 48.2047 48.2657 48.2965 48.4380 48.5358 48.5807 48.6449 48.7359 48.9520 48.9924 49.1303 49.3292 49.3901 50.0596 50.6675 51.7247 52.0801 52.3404 52.4193 53.1388 53.4725 54.0438 54.6900 54.7249 55.7065 56.6952 60.7817 65.0511 65.6504 66.7714 67.0373 67.3863 68.3571 69.2284 69.6253 69.7668 70.3142 71.8490 72.5254 72.9711 73.6615 73.9387 74.6730 75.2014 75.9389 77.3125 80.9324 82.8801 87.8494 88.9956 89.1061 270.3390 686.5354 688.6402 690.8326 692.8597 693.1601 695.9839 697.1711 699.2735 890.4418 891.2476 899.1085 -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 0.702685 -0.402603 -0.394701 -0.404756 -0.823821 0.524609 0.521422 0.462933 0.473662 -0.931935 0.465742 -0.943754 0.471886 0.470941 0.468202 -0.909047 0.469260 -0.892908 0.473524 -0.903001 0.459731 0.465216 -0.880714 0.470380 0.468925 -0.849986 0.483186 0.484922 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 4.2973 9.4026 9.3947 9.4048 8.8238 0.4754 0.4786 0.5371 0.5263 8.9319 0.5343 8.9438 0.5281 0.5291 0.5318 8.9090 0.5307 8.8929 0.5265 8.9030 0.5403 0.5348 8.8807 0.5296 0.5311 8.8500 0.5168 0.5151 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 0.7027 -0.4026 -0.3947 -0.4048 -0.8238 0.5246 0.5214 0.4629 0.4737 -0.9319 0.4657 -0.9438 0.4719 0.4709 0.4682 -0.9090 0.4693 -0.8929 0.4735 -0.9030 0.4597 0.4652 -0.8807 0.4704 0.4689 -0.8500 0.4832 0.4849 3.6667 1.0020 1.0033 0.9966 1.8022 0.7396 0.7499 0.7699 0.7994 1.6403 0.8069 1.6246 0.8061 0.7996 0.8065 1.6419 0.8019 1.7033 0.7608 1.6488 0.7846 0.8020 1.6721 0.7633 0.7836 1.7504 0.7521 0.7497 3.6667 1.0020 1.0033 0.9966 1.8022 0.7396 0.7499 0.7699 0.7994 1.6403 0.8069 1.6246 0.8061 0.7996 0.8065 1.6419 0.8019 1.7033 0.7608 1.6488 0.7846 0.8020 1.6721 0.7633 0.7836 1.7504 0.7521 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9373 0.9667 0.9096 0.7826 0.4571 0.5028 0.2781 0.2418 0.7709 0.6306 0.1658 0.6673 0.6728 0.1377 0.6269 0.6525 0.1774 0.1241 0.1534 0.6652 0.1359 0.7592 0.7561 0.6922 0.1086 0.7655 0.7295 0.7473 0.7484 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011211296 -934.230159074500 -9.60160 6.42760 -3.17400 16.99083 -15.61960 1.37122 4.58508 -3.51256 1.07252 3.62006 9.20147 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:.743,-1.4611,-.2453;.344,-.7372,-1.3724;-.0787,-2.5653,-.0675;2.0726,-1.8677,-.4089;.6766,-.6181,.9849;1.2952,.2565,.9695;-.2694,-.328,1.2921;.836,4.0173,-.0109;-2.1638,1.7346,-.6601;-1.584,.1844,1.7624;-1.6883,1.0281,1.2727;2.1012,1.3862,.9344;1.6207,2.0673,.395;-2.2655,-.3989,1.3694;2.8771,1.1102,.3948;.732,3.1874,-.4866;-.2011,2.9275,-.3313;-1.8102,2.3314,.0441;-2.4902,2.9969,.1919;-2.6756,.4796,-1.7147;-1.8301,.0937,-1.9686;-3.0378,-.1569,-1.0716;4.1237,.3547,-.5912;4.7887,.0567,.0382;3.6201,-.4437,-.7908;-3.4284,-1.3042,.3418;-3.111,-2.202,.1977;-4.3272,-1.4024,.6736; 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 928.3075891096 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.970e-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 0.013 sec Total time needed 0.029 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:.743,-1.4611,-.2453;.344,-.7372,-1.3724;-.0787,-2.5653,-.0675;2.0726,-1.8677,-.4089;.6766,-.6181,.9849;1.2952,.2565,.9695;-.2694,-.328,1.2921;.836,4.0173,-.0109;-2.1638,1.7346,-.6601;-1.584,.1844,1.7624;-1.6883,1.0281,1.2727;2.1012,1.3862,.9344;1.6207,2.0673,.395;-2.2655,-.3989,1.3694;2.8771,1.1102,.3948;.732,3.1874,-.4866;-.2011,2.9275,-.3313;-1.8102,2.3314,.0441;-2.4902,2.9969,.1919;-2.6756,.4796,-1.7147;-1.8301,.0937,-1.9686;-3.0378,-.1569,-1.0716;4.1237,.3547,-.5912;4.7887,.0567,.0382;3.6201,-.4437,-.7908;-3.4284,-1.3042,.3418;-3.111,-2.202,.1977;-4.3272,-1.4024,.6736; 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 1986 GEPOL Volume 1265.2770 GEPOL Surface-area 935.4745 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31364556 928.30758911 -1862.62123467 -3145.92138625 1283.30015159 -0.08257931 -1862.82879853 928.51515297 2.00624491 56.000016229826 56.000016229826 112.000032459651 -59.252104106088 -5.082688830293 -64.334792936380 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 -681.6575 -681.5878 -681.5563 -530.8930 -530.8757 -530.5056 -530.4738 -530.3112 -530.3044 -530.2840 -530.1765 -192.1726 -35.6279 -34.3316 -34.2821 -31.2452 -30.8610 -30.5679 -30.5520 -30.2873 -30.1798 -29.8705 -29.7756 -17.5943 -17.0894 -16.4802 -16.3234 -16.2395 -16.0884 -16.0649 -16.0339 -15.9897 -15.8512 -15.2287 -14.9639 -13.6184 -13.4115 -13.0683 -12.8859 -12.8612 -12.6367 -12.4658 -12.3485 -12.1510 -12.1030 -11.8010 -11.6363 -11.4855 -11.2328 -10.6357 -10.3726 -10.3045 -10.2386 -10.1669 -10.1212 -10.0268 2.8030 3.6060 3.9923 4.7673 5.1051 5.6263 5.9932 6.1185 6.8329 7.1677 7.4906 7.8220 8.2356 8.5722 8.6891 9.1484 9.3036 9.8868 10.4071 10.6478 11.6885 12.9632 13.9341 14.9115 21.6136 22.4577 22.6820 22.9843 23.3675 23.7143 24.0072 24.1792 24.6958 25.1329 25.3660 25.4993 25.9111 26.0288 26.4740 26.6368 26.8710 27.5968 27.6553 27.9832 28.8187 28.9702 29.4320 29.7901 30.0122 30.2107 30.8199 30.9688 31.0633 31.3785 31.6816 31.9040 32.2281 32.3056 32.5461 32.6181 32.8817 33.0208 33.4565 33.7278 33.8883 34.3624 34.5518 34.7872 35.1214 35.6885 36.2991 36.4405 36.6909 37.1855 37.5033 37.9590 39.0937 40.2092 41.0657 41.3626 42.3008 45.1065 46.0897 46.4851 47.4119 47.5267 47.6213 47.8797 47.9284 47.9529 48.0551 48.0927 48.1649 48.2030 48.2680 48.2933 48.4393 48.5370 48.5801 48.6431 48.7374 48.9470 48.9894 49.1281 49.3281 49.3856 50.0587 50.6742 51.7254 52.0769 52.3406 52.4155 53.1398 53.4633 54.0463 54.6857 54.7302 55.7064 56.6930 60.7759 65.0592 65.6227 66.7704 67.0359 67.3976 68.3516 69.2273 69.6354 69.7610 70.3034 71.8620 72.5315 72.9572 73.6663 73.9652 74.6616 75.1954 75.9362 77.2994 80.9222 82.8720 87.8523 88.9908 89.1037 270.3365 686.5415 688.6205 690.8251 692.8697 693.1519 695.9816 697.1639 699.2640 890.4393 891.2493 899.1103 -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 0.702721 -0.402552 -0.394731 -0.404699 -0.823727 0.524601 0.521477 0.462904 0.473705 -0.931780 0.465671 -0.943828 0.471852 0.470979 0.468186 -0.909170 0.469206 -0.893094 0.473483 -0.903172 0.459707 0.465283 -0.880569 0.470457 0.468872 -0.849901 0.483169 0.484951 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 4.2973 9.4026 9.3947 9.4047 8.8237 0.4754 0.4785 0.5371 0.5263 8.9318 0.5343 8.9438 0.5281 0.5290 0.5318 8.9092 0.5308 8.8931 0.5265 8.9032 0.5403 0.5347 8.8806 0.5295 0.5311 8.8499 0.5168 0.5150 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 0.7027 -0.4026 -0.3947 -0.4047 -0.8237 0.5246 0.5215 0.4629 0.4737 -0.9318 0.4657 -0.9438 0.4719 0.4710 0.4682 -0.9092 0.4692 -0.8931 0.4735 -0.9032 0.4597 0.4653 -0.8806 0.4705 0.4689 -0.8499 0.4832 0.4850 3.6666 1.0021 1.0033 0.9965 1.8024 0.7398 0.7499 0.7699 0.7993 1.6405 0.8069 1.6245 0.8061 0.7995 0.8065 1.6417 0.8019 1.7030 0.7609 1.6487 0.7848 0.8020 1.6722 0.7633 0.7834 1.7506 0.7522 0.7497 3.6666 1.0021 1.0033 0.9965 1.8024 0.7398 0.7499 0.7699 0.7993 1.6405 0.8069 1.6245 0.8061 0.7995 0.8065 1.6417 0.8019 1.7030 0.7609 1.6487 0.7848 0.8020 1.6722 0.7633 0.7834 1.7506 0.7522 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9371 0.9667 0.9101 0.7823 0.4575 0.5029 0.2778 0.2417 0.7709 0.6303 0.1660 0.6677 0.6728 0.1374 0.6271 0.6527 0.1773 0.1240 0.1533 0.6650 0.1361 0.7592 0.7560 0.6919 0.1088 0.7654 0.7299 0.7473 0.7484 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011210264 -934.230225704004 -9.59689 6.42603 -3.17086 16.99707 -15.63330 1.36377 4.59959 -3.52569 1.07390 3.61490 9.18835 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:.7431,-1.4621,-.2488;.3432,-.7385,-1.3759;-.0779,-2.5667,-.0708;2.073,-1.8671,-.4126;.6764,-.6191,.9815;1.2947,.2548,.9657;-.2693,-.3289,1.2889;.833,4.0148,-.0186;-2.1662,1.7382,-.6571;-1.5836,.1827,1.7632;-1.6891,1.0271,1.2751;2.101,1.3861,.9299;1.6194,2.0674,.392;-2.2663,-.3998,1.371;2.8769,1.1109,.39;.7256,3.1836,-.4915;-.2075,2.9263,-.3311;-1.8151,2.3349,.0484;-2.4954,3.0005,.1946;-2.6708,.4808,-1.7091;-1.8246,.0959,-1.962;-3.0326,-.1563,-1.0661;4.1313,.3524,-.5861;4.7958,.0572,.0453;3.6288,-.447,-.7835;-3.4307,-1.3017,.3417;-3.1132,-2.1996,.1964;-4.3302,-1.4001,.6718; 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 928.2399310650 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-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 0.015 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:.7431,-1.4621,-.2488;.3432,-.7385,-1.3759;-.0779,-2.5667,-.0708;2.073,-1.8671,-.4126;.6764,-.6191,.9815;1.2947,.2548,.9657;-.2693,-.3289,1.2889;.833,4.0148,-.0186;-2.1662,1.7382,-.6571;-1.5836,.1827,1.7632;-1.6891,1.0271,1.2751;2.101,1.3861,.9299;1.6194,2.0674,.392;-2.2663,-.3998,1.371;2.8769,1.1109,.39;.7256,3.1836,-.4915;-.2075,2.9263,-.3311;-1.8151,2.3349,.0484;-2.4954,3.0005,.1946;-2.6708,.4808,-1.7091;-1.8246,.0959,-1.962;-3.0326,-.1563,-1.0661;4.1313,.3524,-.5861;4.7958,.0572,.0453;3.6288,-.447,-.7835;-3.4307,-1.3017,.3417;-3.1132,-2.1996,.1964;-4.3302,-1.4001,.6718; 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 1987 GEPOL Volume 1265.1768 GEPOL Surface-area 935.1901 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31364360 928.23993106 -1862.55357466 -3145.78188056 1283.22830590 -0.08256930 -1862.82903155 928.51538795 2.00624465 56.000011276083 56.000011276083 112.000022552166 -59.252218592814 -5.082694629327 -64.334913222141 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 -681.6708 -681.5897 -681.5559 -530.8996 -530.8792 -530.4935 -530.4699 -530.3165 -530.2994 -530.2834 -530.1663 -192.1753 -35.6314 -34.3359 -34.2847 -31.2494 -30.8616 -30.5663 -30.5493 -30.2846 -30.1786 -29.8705 -29.7741 -17.5985 -17.0943 -16.4818 -16.3260 -16.2431 -16.0866 -16.0663 -16.0336 -15.9837 -15.8509 -15.2314 -14.9671 -13.6193 -13.4085 -13.0694 -12.8883 -12.8608 -12.6368 -12.4639 -12.3472 -12.1536 -12.1030 -11.8021 -11.6340 -11.4881 -11.2359 -10.6372 -10.3715 -10.3026 -10.2420 -10.1656 -10.1184 -10.0244 2.8039 3.6058 3.9930 4.7724 5.1047 5.6238 5.9905 6.1174 6.8289 7.1681 7.4954 7.8242 8.2424 8.5769 8.6897 9.1437 9.3114 9.8897 10.4018 10.6490 11.6822 12.9617 13.9292 14.9086 21.6178 22.4603 22.6791 22.9845 23.3710 23.7158 24.0132 24.1758 24.6909 25.1398 25.3663 25.4986 25.9140 26.0288 26.4783 26.6347 26.8739 27.5941 27.6600 27.9819 28.8179 28.9740 29.4304 29.7924 30.0087 30.2107 30.8132 30.9579 31.0694 31.3791 31.6860 31.9066 32.2248 32.3082 32.5525 32.6173 32.8813 33.0171 33.4565 33.7303 33.8918 34.3700 34.5547 34.7840 35.1153 35.6776 36.2962 36.4368 36.6902 37.1867 37.5031 37.9528 39.1042 40.2371 41.0662 41.3533 42.2989 45.1043 46.0889 46.4759 47.4161 47.5291 47.6249 47.8841 47.9293 47.9549 48.0551 48.0905 48.1682 48.2047 48.2707 48.2919 48.4414 48.5365 48.5832 48.6440 48.7428 48.9461 48.9884 49.1284 49.3326 49.3951 50.0579 50.6824 51.7231 52.0703 52.3402 52.4100 53.1411 53.4602 54.0531 54.6812 54.7363 55.7077 56.6908 60.7662 65.0561 65.6302 66.7678 67.0376 67.4355 68.3699 69.2296 69.6461 69.7590 70.2922 71.8545 72.5199 72.9571 73.6939 73.9801 74.6594 75.1958 75.9332 77.2800 80.9035 82.8600 87.8558 88.9918 89.1013 270.3377 686.5454 688.6232 690.8314 692.9056 693.1463 695.9897 697.1502 699.2534 890.4372 891.2393 899.1067 -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 0.702857 -0.402429 -0.394677 -0.404566 -0.823546 0.524596 0.521542 0.462750 0.473762 -0.931623 0.465623 -0.943889 0.471770 0.471002 0.468179 -0.909367 0.469207 -0.893256 0.473444 -0.903444 0.459607 0.465364 -0.880467 0.470418 0.468716 -0.849862 0.483249 0.485040 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 4.2971 9.4024 9.3947 9.4046 8.8235 0.4754 0.4785 0.5372 0.5262 8.9316 0.5344 8.9439 0.5282 0.5290 0.5318 8.9094 0.5308 8.8933 0.5266 8.9034 0.5404 0.5346 8.8805 0.5296 0.5313 8.8499 0.5168 0.5150 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 0.7029 -0.4024 -0.3947 -0.4046 -0.8235 0.5246 0.5215 0.4628 0.4738 -0.9316 0.4656 -0.9439 0.4718 0.4710 0.4682 -0.9094 0.4692 -0.8933 0.4734 -0.9034 0.4596 0.4654 -0.8805 0.4704 0.4687 -0.8499 0.4832 0.4850 3.6664 1.0024 1.0034 0.9966 1.8026 0.7399 0.7499 0.7700 0.7991 1.6407 0.8070 1.6243 0.8062 0.7995 0.8065 1.6413 0.8020 1.7027 0.7610 1.6484 0.7850 0.8020 1.6721 0.7633 0.7835 1.7508 0.7521 0.7496 3.6664 1.0024 1.0034 0.9966 1.8026 0.7399 0.7499 0.7700 0.7991 1.6407 0.8070 1.6243 0.8062 0.7995 0.8065 1.6413 0.8020 1.7027 0.7610 1.6484 0.7850 0.8020 1.6721 0.7633 0.7835 1.7508 0.7521 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9369 0.9668 0.9105 0.7820 0.4581 0.5030 0.2773 0.2415 0.7711 0.6300 0.1662 0.6681 0.6729 0.1370 0.6273 0.6529 0.1771 0.1239 0.1530 0.6647 0.1365 0.7592 0.7557 0.6914 0.1093 0.7655 0.7302 0.7473 0.7483 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011210075 -934.230193096241 -9.59629 6.42585 -3.17043 17.00762 -15.64278 1.36484 4.63245 -3.54993 1.08253 3.61750 9.19495 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:.7433,-1.4621,-.2513;.344,-.7383,-1.3783;-.0785,-2.5659,-.0735;2.073,-1.8675,-.4153;.6768,-.6195,.9796;1.2948,.254,.9633;-.2684,-.3298,1.2887;.8294,4.0135,-.0208;-2.1688,1.7383,-.6535;-1.5831,.1818,1.7635;-1.6902,1.0269,1.277;2.0996,1.3875,.9269;1.6185,2.0646,.3835;-2.2651,-.4009,1.3707;2.8789,1.111,.3926;.7221,3.1833,-.4952;-.2107,2.9252,-.3339;-1.8171,2.3364,.0505;-2.4975,3.0016,.197;-2.6689,.4809,-1.7066;-1.821,.0982,-1.9567;-3.0308,-.1558,-1.0632;4.136,.3516,-.5817;4.7993,.056,.0506;3.6334,-.4472,-.78;-3.4305,-1.3013,.3418;-3.1175,-2.2007,.1959;-4.3312,-1.395,.6711; 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 928.2031697287 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.015 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 0.030 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:.7433,-1.4621,-.2513;.344,-.7383,-1.3783;-.0785,-2.5659,-.0735;2.073,-1.8675,-.4153;.6768,-.6195,.9796;1.2948,.254,.9633;-.2684,-.3298,1.2887;.8294,4.0135,-.0208;-2.1688,1.7383,-.6535;-1.5831,.1818,1.7635;-1.6902,1.0269,1.277;2.0996,1.3875,.9269;1.6185,2.0646,.3835;-2.2651,-.4009,1.3707;2.8789,1.111,.3926;.7221,3.1833,-.4952;-.2107,2.9252,-.3339;-1.8171,2.3364,.0505;-2.4975,3.0016,.197;-2.6689,.4809,-1.7066;-1.821,.0982,-1.9567;-3.0308,-.1558,-1.0632;4.136,.3516,-.5817;4.7993,.056,.0506;3.6334,-.4472,-.78;-3.4305,-1.3013,.3418;-3.1175,-2.2007,.1959;-4.3312,-1.395,.6711; 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 1987 GEPOL Volume 1265.1458 GEPOL Surface-area 935.1711 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31364437 928.20316973 -1862.51681410 -3145.70352939 1283.18671529 -0.08258337 -1862.82890092 928.51525655 2.00624480 56.000008062094 56.000008062094 112.000016124187 -59.252207209194 -5.082677909364 -64.334885118558 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 -681.6620 -681.5916 -681.5594 -530.8999 -530.8779 -530.5010 -530.4686 -530.3146 -530.2988 -530.2811 -530.1742 -192.1774 -35.6323 -34.3362 -34.2859 -31.2503 -30.8595 -30.5670 -30.5498 -30.2853 -30.1786 -29.8705 -29.7742 -17.5996 -17.0955 -16.4790 -16.3282 -16.2452 -16.0882 -16.0691 -16.0344 -15.9828 -15.8518 -15.2320 -14.9681 -13.6187 -13.4077 -13.0693 -12.8893 -12.8611 -12.6375 -12.4634 -12.3455 -12.1527 -12.1033 -11.8024 -11.6346 -11.4883 -11.2373 -10.6365 -10.3714 -10.3039 -10.2417 -10.1671 -10.1191 -10.0242 2.8041 3.6042 3.9921 4.7755 5.1051 5.6229 5.9895 6.1154 6.8247 7.1650 7.4975 7.8252 8.2447 8.5782 8.6892 9.1433 9.3153 9.8887 10.4019 10.6482 11.6786 12.9607 13.9292 14.9088 21.6222 22.4604 22.6780 22.9837 23.3694 23.7157 24.0135 24.1744 24.6877 25.1395 25.3684 25.5031 25.9121 26.0250 26.4830 26.6296 26.8756 27.5942 27.6561 27.9869 28.8170 28.9761 29.4298 29.7960 30.0063 30.2072 30.8096 30.9603 31.0730 31.3795 31.6852 31.9021 32.2265 32.3022 32.5565 32.6174 32.8824 33.0153 33.4563 33.7302 33.8891 34.3693 34.5554 34.7849 35.1204 35.6689 36.2929 36.4333 36.6882 37.1855 37.5031 37.9516 39.0988 40.2558 41.0731 41.3562 42.3030 45.1000 46.0949 46.4737 47.4208 47.5341 47.6229 47.8860 47.9310 47.9559 48.0552 48.0898 48.1684 48.2041 48.2714 48.2926 48.4421 48.5364 48.5833 48.6426 48.7427 48.9427 48.9895 49.1334 49.3290 49.3908 50.0587 50.6868 51.7212 52.0731 52.3433 52.4068 53.1413 53.4596 54.0552 54.6844 54.7376 55.7020 56.6857 60.7593 65.0504 65.6302 66.7661 67.0367 67.4492 68.3669 69.2257 69.6502 69.7620 70.2875 71.8463 72.5105 72.9573 73.7066 73.9974 74.6580 75.2038 75.9119 77.2692 80.8999 82.8507 87.8574 88.9960 89.1020 270.3359 686.5470 688.6173 690.8285 692.9147 693.1484 695.9928 697.1382 699.2473 890.4417 891.2381 899.1072 -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 0.702931 -0.402369 -0.394607 -0.404391 -0.823484 0.524577 0.521534 0.462709 0.473835 -0.931493 0.465546 -0.943831 0.471760 0.471031 0.468100 -0.909523 0.469193 -0.893377 0.473405 -0.903728 0.459565 0.465445 -0.880464 0.470449 0.468574 -0.849841 0.483354 0.485101 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 4.2971 9.4024 9.3946 9.4044 8.8235 0.4754 0.4785 0.5373 0.5262 8.9315 0.5345 8.9438 0.5282 0.5290 0.5319 8.9095 0.5308 8.8934 0.5266 8.9037 0.5404 0.5346 8.8805 0.5296 0.5314 8.8498 0.5166 0.5149 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 0.7029 -0.4024 -0.3946 -0.4044 -0.8235 0.5246 0.5215 0.4627 0.4738 -0.9315 0.4655 -0.9438 0.4718 0.4710 0.4681 -0.9095 0.4692 -0.8934 0.4734 -0.9037 0.4596 0.4654 -0.8805 0.4704 0.4686 -0.8498 0.4834 0.4851 3.6662 1.0025 1.0034 0.9968 1.8028 0.7400 0.7500 0.7700 0.7990 1.6408 0.8070 1.6244 0.8062 0.7995 0.8066 1.6411 0.8020 1.7025 0.7610 1.6481 0.7852 0.8019 1.6720 0.7633 0.7836 1.7510 0.7520 0.7496 3.6662 1.0025 1.0034 0.9968 1.8028 0.7400 0.7500 0.7700 0.7990 1.6408 0.8070 1.6244 0.8062 0.7995 0.8066 1.6411 0.8020 1.7025 0.7610 1.6481 0.7852 0.8019 1.6720 0.7633 0.7836 1.7510 0.7520 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9367 0.9669 0.9109 0.7816 0.4586 0.5031 0.2770 0.2415 0.7711 0.6298 0.1663 0.6683 0.6729 0.1368 0.6274 0.6532 0.1770 0.1239 0.1527 0.6645 0.1368 0.7593 0.7555 0.6910 0.1096 0.7655 0.7305 0.7472 0.7482 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011210589 -934.230190279217 -9.59797 6.42508 -3.17289 17.00436 -15.64722 1.35714 4.65909 -3.56564 1.09346 3.62004 9.20142 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:.7435,-1.4617,-.251;.3446,-.7376,-1.3781;-.0787,-2.5653,-.0735;2.073,-1.8675,-.4145;.6766,-.6191,.9798;1.2939,.2551,.9632;-.2687,-.3299,1.2892;.83,4.0148,-.0217;-2.167,1.7368,-.6537;-1.5832,.1817,1.7636;-1.6893,1.0273,1.2778;2.1005,1.3869,.928;1.6189,2.067,.3886;-2.2652,-.4003,1.3699;2.8777,1.1117,.3902;.7239,3.1833,-.4942;-.2091,2.9253,-.3341;-1.8156,2.3349,.0505;-2.4962,3,.1966;-2.6704,.4809,-1.7078;-1.8231,.0973,-1.9585;-3.0337,-.1557,-1.0652;4.1345,.3514,-.5822;4.7976,.0561,.0506;3.6325,-.4478,-.7812;-3.4301,-1.3019,.3414;-3.1168,-2.2013,.1968;-4.3302,-1.3956,.6719; 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 928.2277979261 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-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 0.015 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:.7435,-1.4617,-.251;.3446,-.7376,-1.3781;-.0787,-2.5653,-.0735;2.073,-1.8675,-.4145;.6766,-.6191,.9798;1.2939,.2551,.9632;-.2687,-.3299,1.2892;.83,4.0148,-.0217;-2.167,1.7368,-.6537;-1.5832,.1817,1.7636;-1.6893,1.0273,1.2778;2.1005,1.3869,.928;1.6189,2.067,.3886;-2.2652,-.4003,1.3699;2.8777,1.1117,.3902;.7239,3.1833,-.4942;-.2091,2.9253,-.3341;-1.8156,2.3349,.0505;-2.4962,3,.1966;-2.6704,.4809,-1.7078;-1.8231,.0973,-1.9585;-3.0337,-.1557,-1.0652;4.1345,.3514,-.5822;4.7976,.0561,.0506;3.6325,-.4478,-.7812;-3.4301,-1.3019,.3414;-3.1168,-2.2013,.1968;-4.3302,-1.3956,.6719; 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 1985 GEPOL Volume 1265.1933 GEPOL Surface-area 935.2619 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31363525 928.22779793 -1862.54143317 -3145.75783947 1283.21640630 -0.08258426 -1862.82917833 928.51554308 2.00624448 56.000010031650 56.000010031650 112.000020063300 -59.252306094444 -5.082689432177 -64.334995526621 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 -681.6718 -681.5867 -681.5576 -530.8939 -530.8858 -530.4933 -530.4695 -530.3131 -530.2969 -530.2844 -530.1682 -192.1770 -35.6327 -34.3382 -34.2846 -31.2485 -30.8630 -30.5659 -30.5489 -30.2841 -30.1772 -29.8696 -29.7739 -17.5992 -17.0935 -16.4827 -16.3276 -16.2441 -16.0877 -16.0685 -16.0338 -15.9818 -15.8515 -15.2319 -14.9688 -13.6193 -13.4077 -13.0689 -12.8889 -12.8617 -12.6367 -12.4623 -12.3465 -12.1533 -12.1029 -11.8024 -11.6333 -11.4886 -11.2350 -10.6392 -10.3704 -10.3021 -10.2406 -10.1661 -10.1177 -10.0246 2.8041 3.6053 3.9926 4.7737 5.1050 5.6240 5.9904 6.1165 6.8273 7.1649 7.4958 7.8241 8.2436 8.5779 8.6888 9.1442 9.3137 9.8901 10.4024 10.6494 11.6787 12.9607 13.9301 14.9091 21.6197 22.4631 22.6801 22.9823 23.3728 23.7171 24.0118 24.1761 24.6911 25.1392 25.3668 25.5004 25.9126 26.0263 26.4791 26.6320 26.8751 27.5933 27.6540 27.9851 28.8148 28.9777 29.4302 29.7951 30.0074 30.2130 30.8120 30.9628 31.0718 31.3798 31.6839 31.9009 32.2247 32.3026 32.5533 32.6161 32.8800 33.0164 33.4580 33.7300 33.8919 34.3678 34.5529 34.7845 35.1174 35.6709 36.2975 36.4339 36.6888 37.1849 37.5024 37.9538 39.1025 40.2498 41.0724 41.3523 42.2955 45.1019 46.0932 46.4733 47.4202 47.5316 47.6252 47.8855 47.9302 47.9566 48.0537 48.0906 48.1682 48.2043 48.2719 48.2938 48.4420 48.5366 48.5832 48.6436 48.7433 48.9463 48.9904 49.1334 49.3324 49.3939 50.0590 50.6811 51.7228 52.0678 52.3431 52.4087 53.1396 53.4578 54.0532 54.6846 54.7350 55.7076 56.6884 60.7596 65.0521 65.6265 66.7676 67.0353 67.4340 68.3672 69.2274 69.6472 69.7629 70.2893 71.8532 72.5158 72.9575 73.6996 73.9933 74.6604 75.1991 75.9275 77.2784 80.8988 82.8554 87.8576 88.9959 89.1004 270.3358 686.5435 688.6196 690.8279 692.9069 693.1516 695.9920 697.1425 699.2547 890.4406 891.2380 899.1082 -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 0.702925 -0.402416 -0.394556 -0.404365 -0.823514 0.524587 0.521488 0.462673 0.473855 -0.931477 0.465527 -0.943855 0.471725 0.471037 0.468161 -0.909466 0.469152 -0.893391 0.473400 -0.903758 0.459599 0.465500 -0.880344 0.470428 0.468514 -0.849941 0.483363 0.485151 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 4.2971 9.4024 9.3946 9.4044 8.8235 0.4754 0.4785 0.5373 0.5261 8.9315 0.5345 8.9439 0.5283 0.5290 0.5318 8.9095 0.5308 8.8934 0.5266 8.9038 0.5404 0.5345 8.8803 0.5296 0.5315 8.8499 0.5166 0.5148 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 0.7029 -0.4024 -0.3946 -0.4044 -0.8235 0.5246 0.5215 0.4627 0.4739 -0.9315 0.4655 -0.9439 0.4717 0.4710 0.4682 -0.9095 0.4692 -0.8934 0.4734 -0.9038 0.4596 0.4655 -0.8803 0.4704 0.4685 -0.8499 0.4834 0.4852 3.6662 1.0024 1.0035 0.9968 1.8027 0.7400 0.7500 0.7701 0.7990 1.6409 0.8070 1.6244 0.8062 0.7994 0.8065 1.6411 0.8021 1.7025 0.7610 1.6481 0.7851 0.8019 1.6721 0.7633 0.7836 1.7508 0.7520 0.7495 3.6662 1.0024 1.0035 0.9968 1.8027 0.7400 0.7500 0.7701 0.7990 1.6409 0.8070 1.6244 0.8062 0.7994 0.8065 1.6411 0.8021 1.7025 0.7610 1.6481 0.7851 0.8019 1.6721 0.7633 0.7836 1.7508 0.7520 0.7495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9366 0.9670 0.9110 0.7815 0.4586 0.5032 0.2770 0.2415 0.7711 0.6297 0.1663 0.6683 0.6729 0.1368 0.6275 0.6531 0.1769 0.1239 0.1528 0.6646 0.1367 0.7593 0.7555 0.6910 0.1095 0.7655 0.7306 0.7472 0.7482 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011210315 -934.230189900242 -9.60220 6.42518 -3.17701 17.00457 -15.64279 1.36178 4.65498 -3.56430 1.09068 3.62456 9.21291 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:.7435,-1.4617,-.2526;.345,-.7369,-1.3795;-.0788,-2.5652,-.0755;2.073,-1.8676,-.4157;.6765,-.6191,.9784;1.2937,.2549,.9621;-.2688,-.3299,1.2874;.8317,4.0141,-.0255;-2.1666,1.7368,-.6527;-1.5826,.1807,1.7647;-1.6891,1.027,1.2802;2.0995,1.3878,.9263;1.6181,2.0664,.3851;-2.2654,-.4005,1.3711;2.8782,1.1126,.3908;.7218,3.1827,-.4972;-.2106,2.9261,-.3319;-1.8165,2.3345,.0528;-2.4973,2.9997,.1977;-2.6703,.4813,-1.7068;-1.8223,.0984,-1.9567;-3.0339,-.156,-1.0649;4.1355,.3506,-.5796;4.799,.0574,.0538;3.6359,-.4502,-.7786;-3.4305,-1.3016,.3419;-3.1181,-2.201,.1967;-4.331,-1.3946,.671; 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 928.2239088095 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-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 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.7435,-1.4617,-.2526;.345,-.7369,-1.3795;-.0788,-2.5652,-.0755;2.073,-1.8676,-.4157;.6765,-.6191,.9784;1.2937,.2549,.9621;-.2688,-.3299,1.2874;.8317,4.0141,-.0255;-2.1666,1.7368,-.6527;-1.5826,.1807,1.7647;-1.6891,1.027,1.2802;2.0995,1.3878,.9263;1.6181,2.0664,.3851;-2.2654,-.4005,1.3711;2.8782,1.1126,.3908;.7218,3.1827,-.4972;-.2106,2.9261,-.3319;-1.8165,2.3345,.0528;-2.4973,2.9997,.1977;-2.6703,.4813,-1.7068;-1.8223,.0984,-1.9567;-3.0339,-.156,-1.0649;4.1355,.3506,-.5796;4.799,.0574,.0538;3.6359,-.4502,-.7786;-3.4305,-1.3016,.3419;-3.1181,-2.201,.1967;-4.331,-1.3946,.671; 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 1988 GEPOL Volume 1265.2048 GEPOL Surface-area 935.2699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31364235 928.22390881 -1862.53755116 -3145.75460609 1283.21705493 -0.08259683 -1862.82934113 928.51569878 2.00624431 56.000008700485 56.000008700485 112.000017400969 -59.252306112465 -5.082687781241 -64.334993893705 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 -681.6629 -681.5927 -681.5598 -530.9021 -530.8798 -530.4982 -530.4682 -530.3138 -530.2983 -530.2786 -530.1697 -192.1773 -35.6329 -34.3371 -34.2866 -31.2506 -30.8632 -30.5656 -30.5487 -30.2838 -30.1771 -29.8693 -29.7731 -17.6005 -17.0952 -16.4833 -16.3270 -16.2433 -16.0888 -16.0685 -16.0338 -15.9809 -15.8520 -15.2328 -14.9686 -13.6189 -13.4063 -13.0694 -12.8890 -12.8606 -12.6377 -12.4617 -12.3461 -12.1529 -12.1041 -11.8016 -11.6345 -11.4890 -11.2367 -10.6381 -10.3711 -10.3027 -10.2414 -10.1653 -10.1180 -10.0233 2.8047 3.6057 3.9930 4.7740 5.1036 5.6245 5.9923 6.1160 6.8267 7.1642 7.4952 7.8234 8.2445 8.5780 8.6866 9.1427 9.3136 9.8899 10.4000 10.6494 11.6766 12.9623 13.9277 14.9080 21.6219 22.4631 22.6799 22.9822 23.3743 23.7166 24.0126 24.1764 24.6927 25.1402 25.3688 25.5005 25.9124 26.0237 26.4790 26.6352 26.8753 27.5945 27.6549 27.9841 28.8138 28.9797 29.4307 29.7941 30.0056 30.2111 30.8093 30.9626 31.0699 31.3776 31.6810 31.9030 32.2206 32.3041 32.5519 32.6169 32.8782 33.0168 33.4582 33.7323 33.8951 34.3707 34.5520 34.7843 35.1153 35.6689 36.2976 36.4309 36.6890 37.1822 37.5022 37.9510 39.1025 40.2508 41.0711 41.3494 42.2951 45.1038 46.0872 46.4727 47.4218 47.5345 47.6252 47.8866 47.9298 47.9562 48.0537 48.0898 48.1691 48.2045 48.2720 48.2923 48.4417 48.5391 48.5840 48.6444 48.7436 48.9460 48.9887 49.1334 49.3332 49.3920 50.0588 50.6801 51.7206 52.0692 52.3426 52.4078 53.1376 53.4543 54.0501 54.6836 54.7374 55.7004 56.6849 60.7550 65.0586 65.6223 66.7686 67.0365 67.4323 68.3731 69.2307 69.6456 69.7620 70.2852 71.8557 72.5215 72.9570 73.7011 73.9811 74.6640 75.1952 75.9207 77.2749 80.8953 82.8501 87.8613 88.9930 89.1011 270.3367 686.5472 688.6154 690.8227 692.9085 693.1461 695.9917 697.1409 699.2505 890.4385 891.2399 899.1095 -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 0.702953 -0.402447 -0.394519 -0.404274 -0.823547 0.524571 0.521517 0.462629 0.473814 -0.931461 0.465567 -0.943865 0.471686 0.471032 0.468164 -0.909518 0.469177 -0.893381 0.473397 -0.903780 0.459602 0.465510 -0.880363 0.470425 0.468528 -0.849887 0.483349 0.485120 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 4.2970 9.4024 9.3945 9.4043 8.8235 0.4754 0.4785 0.5374 0.5262 8.9315 0.5344 8.9439 0.5283 0.5290 0.5318 8.9095 0.5308 8.8934 0.5266 8.9038 0.5404 0.5345 8.8804 0.5296 0.5315 8.8499 0.5167 0.5149 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 0.7030 -0.4024 -0.3945 -0.4043 -0.8235 0.5246 0.5215 0.4626 0.4738 -0.9315 0.4656 -0.9439 0.4717 0.4710 0.4682 -0.9095 0.4692 -0.8934 0.4734 -0.9038 0.4596 0.4655 -0.8804 0.4704 0.4685 -0.8499 0.4833 0.4851 3.6662 1.0023 1.0036 0.9969 1.8026 0.7401 0.7500 0.7701 0.7991 1.6409 0.8070 1.6243 0.8063 0.7994 0.8065 1.6411 0.8021 1.7025 0.7610 1.6481 0.7852 0.8019 1.6721 0.7633 0.7836 1.7509 0.7520 0.7496 3.6662 1.0023 1.0036 0.9969 1.8026 0.7401 0.7500 0.7701 0.7991 1.6409 0.8070 1.6243 0.8063 0.7994 0.8065 1.6411 0.8021 1.7025 0.7610 1.6481 0.7852 0.8019 1.6721 0.7633 0.7836 1.7509 0.7520 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9365 0.9671 0.9112 0.7814 0.4588 0.5031 0.2768 0.2415 0.7712 0.6297 0.1664 0.6684 0.6729 0.1367 0.6276 0.6532 0.1769 0.1238 0.1527 0.6645 0.1368 0.7593 0.7555 0.6910 0.1096 0.7655 0.7306 0.7472 0.7482 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 13 25 14 22 15 16 16 17 17 18 19 20 19 21 21 25 22 23 22 24 25 26 25 27 -0.011210054 -934.230196210201 -9.59853 6.42753 -3.17100 17.00471 -15.64216 1.36255 4.66917 -3.57571 1.09347 3.62042 9.20239 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:.7435,-1.4617,-.2526;.345,-.7369,-1.3795;-.0788,-2.5652,-.0755;2.073,-1.8676,-.4157;.6765,-.6191,.9784;1.2937,.2549,.9621;-.2688,-.3299,1.2874;.8317,4.0141,-.0255;-2.1666,1.7368,-.6527;-1.5826,.1807,1.7647;-1.6891,1.027,1.2802;2.0995,1.3878,.9263;1.6181,2.0664,.3851;-2.2654,-.4005,1.3711;2.8782,1.1126,.3908;.7218,3.1827,-.4972;-.2106,2.9261,-.3319;-1.8165,2.3345,.0528;-2.4973,2.9997,.1977;-2.6703,.4813,-1.7068;-1.8223,.0984,-1.9567;-3.0339,-.156,-1.0649;4.1355,.3506,-.5796;4.799,.0574,.0538;3.6359,-.4502,-.7786;-3.4305,-1.3016,.3419;-3.1181,-2.201,.1967;-4.331,-1.3946,.671; 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 928.2239088095 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.973e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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:.7435,-1.4617,-.2526;.345,-.7369,-1.3795;-.0788,-2.5652,-.0755;2.073,-1.8676,-.4157;.6765,-.6191,.9784;1.2937,.2549,.9621;-.2688,-.3299,1.2874;.8317,4.0141,-.0255;-2.1666,1.7368,-.6527;-1.5826,.1807,1.7647;-1.6891,1.027,1.2802;2.0995,1.3878,.9263;1.6181,2.0664,.3851;-2.2654,-.4005,1.3711;2.8782,1.1126,.3908;.7218,3.1827,-.4972;-.2106,2.9261,-.3319;-1.8165,2.3345,.0528;-2.4973,2.9997,.1977;-2.6703,.4813,-1.7068;-1.8223,.0984,-1.9567;-3.0339,-.156,-1.0649;4.1355,.3506,-.5796;4.799,.0574,.0538;3.6359,-.4502,-.7786;-3.4305,-1.3016,.3419;-3.1181,-2.201,.1967;-4.331,-1.3946,.671; 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 1988 GEPOL Volume 1265.2048 GEPOL Surface-area 935.2699 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31364208 928.22390881 -1862.53755089 -3145.75442467 1283.21687378 -0.08259144 -1862.82933016 928.51568808 2.00624433 56.000008694481 56.000008694481 112.000017388962 -59.252323612519 -5.082688354410 -64.335011966929 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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