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:1.0055,-.2346,-1.3814;.6304,-.3617,-2.7126;.2695,-1.1057,-.5804;2.3687,-.5086,-1.2324;.769,1.1867,-.9605;.035,1.6744,-1.5032;.5445,1.3361,.0577;2.866,-1.4574,.7238;-1.416,-2.1735,1.3371;.1262,1.5819,1.4093;-.8406,1.4081,1.3707;-1.0873,2.3164,-2.2405;-1.8367,1.7024,-2.0209;.4705,.8477,1.9696;-1.2972,3.1434,-1.7918;3.0702,-1.5405,1.6638;3.7186,-.8442,1.8247;-1.6003,-1.6588,2.1296;-.7191,-1.3654,2.4388;-2.9397,.5425,-1.5134;-2.821,.5726,-.5383;-2.5217,-.2841,-1.7779;.8512,-.5995,2.8531;1.0492,-.4553,3.7839;1.6687,-.9825,2.4533;-2.4558,.6851,1.1615;-2.2224,-.2054,1.5299;-3.1597,1.0273,1.7223; 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 940.3789242291 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 2.030e-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 0.014 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:1.0055,-.2346,-1.3814;.6304,-.3617,-2.7126;.2695,-1.1057,-.5804;2.3687,-.5086,-1.2324;.769,1.1867,-.9605;.035,1.6744,-1.5032;.5445,1.3361,.0577;2.866,-1.4574,.7238;-1.416,-2.1735,1.3371;.1262,1.5819,1.4093;-.8406,1.4081,1.3707;-1.0873,2.3164,-2.2405;-1.8367,1.7024,-2.0209;.4705,.8477,1.9696;-1.2972,3.1434,-1.7918;3.0702,-1.5405,1.6638;3.7186,-.8442,1.8247;-1.6003,-1.6588,2.1296;-.7191,-1.3654,2.4388;-2.9397,.5425,-1.5134;-2.821,.5726,-.5383;-2.5217,-.2841,-1.7779;.8512,-.5995,2.8531;1.0492,-.4553,3.7839;1.6687,-.9825,2.4533;-2.4558,.6851,1.1615;-2.2224,-.2054,1.5299;-3.1597,1.0273,1.7223; 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 1982 GEPOL Volume 1269.8086 GEPOL Surface-area 944.1983 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31436273 940.37892423 -1874.69328696 -3169.17229599 1294.47900903 -0.07933042 -1862.82103159 928.50666885 2.00625488 55.999973577528 55.999973577528 111.999947155056 -59.251599366195 -5.083918759173 -64.335518125368 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 -681.6436 -681.5829 -681.5690 -531.0355 -530.5908 -530.4915 -530.4721 -530.4609 -530.3414 -530.2476 -530.2134 -192.2048 -35.6353 -34.3375 -34.2866 -31.3662 -30.7548 -30.5848 -30.5162 -30.2228 -30.1555 -29.9079 -29.7908 -17.6112 -17.1763 -16.3327 -16.2590 -16.2216 -16.1779 -16.1087 -16.0127 -15.9831 -15.8712 -15.2610 -14.9654 -13.6512 -13.4345 -13.0436 -12.9592 -12.7671 -12.6208 -12.4762 -12.4047 -12.1500 -12.0387 -11.9438 -11.5784 -11.4839 -11.2476 -10.4379 -10.4148 -10.2987 -10.2489 -10.2451 -10.1025 -10.0595 2.8083 3.5372 4.2306 4.7681 4.8253 5.2650 5.7948 6.3275 6.9807 7.3866 7.7209 7.9880 8.2281 8.6775 8.7762 9.1620 9.5073 9.7354 10.3148 10.4895 11.4925 13.0135 14.2191 15.0824 21.9733 22.4243 22.5468 23.1040 23.5097 23.6999 23.9895 24.2448 24.5837 25.0697 25.1277 25.7148 25.7445 25.9882 26.2530 26.5363 26.9592 27.3237 27.7263 28.0797 28.3036 29.0955 29.3836 30.1264 30.2115 30.4617 31.0191 31.0878 31.3374 31.6162 31.8149 31.9119 32.2731 32.5946 32.7509 32.8726 33.1283 33.3657 33.4599 33.6361 34.1437 34.3670 34.6263 34.7934 35.3625 35.4631 35.8556 36.5047 36.6990 36.9425 37.4241 37.6271 37.6409 38.8916 40.2902 40.8337 42.0081 45.1031 45.6971 45.7883 47.1563 47.5986 47.7333 47.8001 48.0100 48.0230 48.1232 48.2333 48.2763 48.3155 48.3646 48.3868 48.4495 48.5894 48.6957 48.7233 48.8406 48.9956 49.0601 49.2625 49.5134 49.7422 49.8940 50.4794 51.3276 51.5509 52.0148 52.7690 52.9980 53.1823 53.9150 54.3556 54.6860 55.8383 56.8914 60.4502 65.3495 66.5881 66.9932 68.0792 68.4915 68.8544 69.1932 69.4493 69.9707 70.1964 70.7050 72.5563 73.9730 74.7221 74.7890 75.0005 75.1951 75.7209 76.6957 80.5322 82.6234 87.9265 88.6917 88.9731 270.1506 686.9508 689.1896 690.7998 693.5269 694.4718 695.8391 696.8344 698.9870 890.5467 891.1919 899.2082 -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 0.708664 -0.398157 -0.404605 -0.401755 -0.822825 0.520610 0.524556 0.473046 0.461905 -0.935714 0.467664 -0.905440 0.474502 0.473007 0.472962 -0.877344 0.472642 -0.905782 0.467913 -0.910361 0.469016 0.464999 -0.895110 0.474028 0.478502 -0.895065 0.474734 0.473408 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 4.2913 9.3982 9.4046 9.4018 8.8228 0.4794 0.4754 0.5270 0.5381 8.9357 0.5323 8.9054 0.5255 0.5270 0.5270 8.8773 0.5274 8.9058 0.5321 8.9104 0.5310 0.5350 8.8951 0.5260 0.5215 8.8951 0.5253 0.5266 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 0.7087 -0.3982 -0.4046 -0.4018 -0.8228 0.5206 0.5246 0.4730 0.4619 -0.9357 0.4677 -0.9054 0.4745 0.4730 0.4730 -0.8773 0.4726 -0.9058 0.4679 -0.9104 0.4690 0.4650 -0.8951 0.4740 0.4785 -0.8951 0.4747 0.4734 3.6606 1.0004 0.9963 1.0017 1.8068 0.7505 0.7452 0.7784 0.7742 1.6390 0.8052 1.6656 0.8014 0.8015 0.7617 1.6803 0.7612 1.6461 0.8025 1.6432 0.8033 0.7694 1.7016 0.7601 0.7947 1.7022 0.7991 0.7608 3.6606 1.0004 0.9963 1.0017 1.8068 0.7505 0.7452 0.7784 0.7742 1.6390 0.8052 1.6656 0.8014 0.8015 0.7617 1.6803 0.7612 1.6461 0.8025 1.6432 0.8033 0.7694 1.7016 0.7601 0.7947 1.7022 0.7991 0.7608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9630 0.9427 0.9265 0.7641 0.5059 0.4783 0.2403 0.2619 0.7303 0.7680 0.6635 0.6519 0.1393 0.6250 0.7606 0.1747 0.1464 0.7626 0.1612 0.6743 0.1727 0.1255 0.6616 0.7666 0.1398 0.7582 0.6312 0.6224 0.7591 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011543965 -934.230494147770 -10.69320 9.87210 -0.82109 5.52051 -4.59873 0.92177 17.10784 -13.32001 3.78783 3.98391 10.12628 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:1.0009,-.2351,-1.3736;.6475,-.3613,-2.71;.2406,-1.0929,-.5816;2.3584,-.5214,-1.2005;.7703,1.189,-.9592;.0379,1.6758,-1.5049;.5417,1.339,.0581;2.8699,-1.4319,.7124;-1.4167,-2.1732,1.3376;.127,1.5842,1.4102;-.839,1.4078,1.3705;-1.0867,2.3133,-2.2429;-1.8361,1.7008,-2.0194;.4728,.8491,1.9684;-1.2954,3.1417,-1.7966;3.0696,-1.5411,1.6498;3.7207,-.854,1.8302;-1.5996,-1.6614,2.1322;-.7178,-1.3675,2.4391;-2.9391,.5401,-1.5153;-2.8223,.5719,-.5402;-2.522,-.2872,-1.7784;.8539,-.6,2.8498;1.0546,-.4587,3.7806;1.669,-.985,2.4469;-2.4542,.6845,1.1614;-2.2224,-.2064,1.529;-3.1579,1.0274,1.7223; 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 941.1931804011 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 2.019e-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 0.017 sec Total time needed 0.035 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:1.0009,-.2351,-1.3736;.6475,-.3613,-2.71;.2406,-1.0929,-.5816;2.3584,-.5214,-1.2005;.7703,1.189,-.9592;.0379,1.6758,-1.5049;.5417,1.339,.0581;2.8699,-1.4319,.7124;-1.4167,-2.1732,1.3376;.127,1.5842,1.4102;-.839,1.4078,1.3705;-1.0867,2.3133,-2.2429;-1.8361,1.7008,-2.0194;.4728,.8491,1.9684;-1.2954,3.1417,-1.7966;3.0696,-1.5411,1.6498;3.7207,-.854,1.8302;-1.5996,-1.6614,2.1322;-.7178,-1.3675,2.4391;-2.9391,.5401,-1.5153;-2.8223,.5719,-.5402;-2.522,-.2872,-1.7784;.8539,-.6,2.8498;1.0546,-.4587,3.7806;1.669,-.985,2.4469;-2.4542,.6845,1.1614;-2.2224,-.2064,1.529;-3.1579,1.0274,1.7223; 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 1976 GEPOL Volume 1268.8805 GEPOL Surface-area 942.3110 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31485202 941.19318040 -1875.50803242 -3170.78730812 1295.27927570 -0.07905241 -1862.82857825 928.51372622 2.00624775 55.999977296881 55.999977296881 111.999954593761 -59.252387722092 -5.084091012263 -64.336478734356 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 -681.6678 -681.5926 -681.5744 -531.0359 -530.5797 -530.4917 -530.4729 -530.4631 -530.3438 -530.2469 -530.2133 -192.2125 -35.6531 -34.3582 -34.3041 -31.3689 -30.7558 -30.5859 -30.5195 -30.2247 -30.1571 -29.9104 -29.7939 -17.6185 -17.1791 -16.3325 -16.2580 -16.2216 -16.1868 -16.1085 -16.0160 -15.9876 -15.8748 -15.2797 -14.9781 -13.6511 -13.4384 -13.0481 -12.9794 -12.7726 -12.6254 -12.4811 -12.4110 -12.1657 -12.0471 -11.9520 -11.5829 -11.4985 -11.2502 -10.4370 -10.4142 -10.2973 -10.2510 -10.2453 -10.1020 -10.0625 2.8137 3.5521 4.2378 4.7785 4.8280 5.2690 5.8105 6.3524 6.9932 7.3808 7.7190 7.9800 8.2269 8.6952 8.7879 9.1617 9.5049 9.7266 10.3182 10.4948 11.4854 13.0086 14.2121 15.0611 21.9869 22.4286 22.5473 23.1096 23.5094 23.7003 24.0071 24.2537 24.5851 25.0742 25.1313 25.7074 25.7545 25.9865 26.2583 26.5327 26.9924 27.3156 27.7342 28.0773 28.2925 29.1087 29.3643 30.1274 30.2284 30.4515 31.0103 31.0782 31.3378 31.6244 31.8353 31.9202 32.2818 32.6031 32.7145 32.8697 33.1396 33.3753 33.4764 33.6328 34.1675 34.3508 34.6450 34.7975 35.3633 35.4725 35.8751 36.5085 36.6955 36.9532 37.4244 37.6364 37.6651 38.9046 40.4073 40.8262 42.1029 45.1549 45.6865 45.7530 47.1736 47.6114 47.7319 47.7983 48.0062 48.0232 48.1217 48.2266 48.2758 48.3142 48.3684 48.3881 48.4574 48.5842 48.6932 48.7277 48.8345 48.9860 49.0464 49.2595 49.5662 49.7809 49.8789 50.4780 51.3416 51.5368 52.0093 52.8549 53.0137 53.1944 53.9053 54.3658 54.6973 55.8349 56.9156 60.4297 65.5459 66.6549 67.0293 68.0700 68.4781 68.8706 69.1910 69.4356 69.9519 70.1985 70.7025 72.6648 73.9578 74.6890 74.7916 74.9832 75.1655 75.7016 76.6906 80.5332 82.6437 87.9779 88.6966 88.9930 270.1717 687.0008 689.2215 690.8327 693.5221 694.4703 695.8321 696.8358 699.0023 890.5462 891.1886 899.2349 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 0.708480 -0.397185 -0.404208 -0.400851 -0.822694 0.520629 0.524522 0.472757 0.461776 -0.935529 0.467721 -0.905529 0.474538 0.473031 0.472926 -0.878994 0.472151 -0.905792 0.467727 -0.910143 0.468983 0.465053 -0.894977 0.474074 0.478374 -0.894830 0.474537 0.473451 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 4.2915 9.3972 9.4042 9.4009 8.8227 0.4794 0.4755 0.5272 0.5382 8.9355 0.5323 8.9055 0.5255 0.5270 0.5271 8.8790 0.5278 8.9058 0.5323 8.9101 0.5310 0.5349 8.8950 0.5259 0.5216 8.8948 0.5255 0.5265 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 0.7085 -0.3972 -0.4042 -0.4009 -0.8227 0.5206 0.5245 0.4728 0.4618 -0.9355 0.4677 -0.9055 0.4745 0.4730 0.4729 -0.8790 0.4722 -0.9058 0.4677 -0.9101 0.4690 0.4651 -0.8950 0.4741 0.4784 -0.8948 0.4745 0.4735 3.6603 1.0016 0.9968 1.0041 1.8070 0.7505 0.7452 0.7801 0.7744 1.6393 0.8051 1.6654 0.8013 0.8014 0.7617 1.6781 0.7617 1.6460 0.8027 1.6434 0.8033 0.7695 1.7017 0.7601 0.7949 1.7024 0.7994 0.7608 3.6603 1.0016 0.9968 1.0041 1.8070 0.7505 0.7452 0.7801 0.7744 1.6393 0.8051 1.6654 0.8013 0.8014 0.7617 1.6781 0.7617 1.6460 0.8027 1.6434 0.8033 0.7695 1.7017 0.7601 0.7949 1.7024 0.7994 0.7608 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9645 0.9431 0.9234 0.7643 0.5062 0.4782 0.2400 0.2620 0.7274 0.7680 0.6634 0.6520 0.1393 0.6249 0.7606 0.1748 0.1463 0.7631 0.1610 0.6746 0.1723 0.1254 0.6619 0.7665 0.1394 0.7582 0.6316 0.6231 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011561067 -934.230644504576 -10.63348 9.82093 -0.81255 5.52962 -4.59049 0.93913 17.02561 -13.25660 3.76901 3.96833 10.08669 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:.9735,-.2375,-1.3349;.7261,-.3594,-2.6975;.1064,-1.0473,-.5919;2.3074,-.5784,-1.052;.777,1.2022,-.9526;.0485,1.6842,-1.5072;.542,1.3624,.0624;2.8795,-1.3224,.6611;-1.4213,-2.1791,1.344;.1288,1.5918,1.416;-.8354,1.4069,1.3754;-1.0793,2.3025,-2.2568;-1.8257,1.6866,-2.0314;.4813,.8536,1.9659;-1.2945,3.132,-1.816;3.0708,-1.5402,1.5883;3.7352,-.8892,1.8467;-1.5983,-1.6731,2.1436;-.7137,-1.3779,2.4409;-2.9342,.5338,-1.5222;-2.8208,.5642,-.5476;-2.5264,-.2974,-1.7861;.8667,-.6068,2.833;1.0796,-.4756,3.7631;1.6732,-.9943,2.4167;-2.449,.6822,1.1612;-2.2205,-.2063,1.5329;-3.1512,1.0301,1.721; 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 943.9724081994 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 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.9735,-.2375,-1.3349;.7261,-.3594,-2.6975;.1064,-1.0473,-.5919;2.3074,-.5784,-1.052;.777,1.2022,-.9526;.0485,1.6842,-1.5072;.542,1.3624,.0624;2.8795,-1.3224,.6611;-1.4213,-2.1791,1.344;.1288,1.5918,1.416;-.8354,1.4069,1.3754;-1.0793,2.3025,-2.2568;-1.8257,1.6866,-2.0314;.4813,.8536,1.9659;-1.2945,3.132,-1.816;3.0708,-1.5402,1.5883;3.7352,-.8892,1.8467;-1.5983,-1.6731,2.1436;-.7137,-1.3779,2.4409;-2.9342,.5338,-1.5222;-2.8208,.5642,-.5476;-2.5264,-.2974,-1.7861;.8667,-.6068,2.833;1.0796,-.4756,3.7631;1.6732,-.9943,2.4167;-2.449,.6822,1.1612;-2.2205,-.2063,1.5329;-3.1512,1.0301,1.721; 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 1975 GEPOL Volume 1268.5689 GEPOL Surface-area 938.6539 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31642700 943.97240820 -1878.28883520 -3176.31816282 1298.02932762 -0.07779773 -1862.78924400 928.47281700 2.00629379 56.000002704252 56.000002704252 112.000005408503 -59.246622001225 -5.083942694866 -64.330564696092 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 -681.8377 -681.6569 -681.6422 -531.0704 -530.5295 -530.4955 -530.4739 -530.4726 -530.3558 -530.2412 -530.2207 -192.3435 -35.6890 -34.4490 -34.3473 -31.3946 -30.7254 -30.5676 -30.4981 -30.1947 -30.1579 -29.9208 -29.8038 -17.6706 -17.2043 -16.3265 -16.2517 -16.2273 -16.1834 -16.0854 -16.0208 -15.9967 -15.8759 -15.2993 -15.0108 -13.6500 -13.4494 -13.0662 -13.0576 -12.7889 -12.6399 -12.4930 -12.4174 -12.2472 -12.0908 -11.9695 -11.6136 -11.5599 -11.3021 -10.4245 -10.4098 -10.2845 -10.2508 -10.2373 -10.1034 -10.0708 2.8302 3.5994 4.2582 4.8055 4.8474 5.2816 5.8403 6.4392 7.0415 7.3424 7.6830 7.9508 8.1949 8.6862 8.8584 9.1495 9.4814 9.6962 10.3056 10.4358 11.3768 12.8316 14.0153 14.7228 21.9949 22.3958 22.5279 23.1133 23.4832 23.7097 24.1122 24.2926 24.5694 25.0621 25.1398 25.6300 25.8054 25.9796 26.2281 26.4975 26.9900 27.2269 27.7744 28.0749 28.2344 29.1856 29.2897 30.1216 30.2704 30.4382 31.0178 31.0552 31.3268 31.6588 31.8819 32.0189 32.4217 32.5472 32.6957 32.8693 33.2481 33.4240 33.5809 33.7018 34.1967 34.3032 34.7801 34.8123 35.2991 35.5192 35.9332 36.4751 36.6607 36.9529 37.3949 37.6265 37.7736 38.9469 40.6813 40.7731 42.2700 45.1450 45.3569 45.4978 47.1739 47.5937 47.7526 47.8758 47.9913 48.0190 48.1137 48.1654 48.2955 48.3216 48.3776 48.3919 48.4686 48.5339 48.5833 48.6903 48.7995 48.8083 49.0268 49.2106 49.5538 49.6456 50.0228 50.4399 51.3581 51.4782 51.9733 53.0204 53.0450 53.3847 53.8518 54.4488 54.7080 55.6974 56.8979 60.1921 66.2638 66.7411 67.2120 68.0394 68.4534 68.8263 69.1832 69.4294 69.6987 70.0622 70.5673 73.1472 73.9181 74.6252 74.7105 74.9199 75.0944 75.6134 76.6298 80.4335 82.5398 87.8680 88.4741 88.8203 269.9726 687.1838 689.3812 691.0461 693.4922 694.5176 695.7985 696.8142 698.9778 890.3129 890.9507 899.0184 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 0.721255 -0.396344 -0.406820 -0.401827 -0.821491 0.521070 0.524887 0.473226 0.461128 -0.934892 0.467959 -0.905671 0.474946 0.473158 0.472994 -0.889536 0.469925 -0.905835 0.466977 -0.909344 0.468753 0.465057 -0.894596 0.474021 0.477355 -0.893821 0.473814 0.473654 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 4.2787 9.3963 9.4068 9.4018 8.8215 0.4789 0.4751 0.5268 0.5389 8.9349 0.5320 8.9057 0.5251 0.5268 0.5270 8.8895 0.5301 8.9058 0.5330 8.9093 0.5312 0.5349 8.8946 0.5260 0.5226 8.8938 0.5262 0.5263 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 0.7213 -0.3963 -0.4068 -0.4018 -0.8215 0.5211 0.5249 0.4732 0.4611 -0.9349 0.4680 -0.9057 0.4749 0.4732 0.4730 -0.8895 0.4699 -0.9058 0.4670 -0.9093 0.4688 0.4651 -0.8946 0.4740 0.4774 -0.8938 0.4738 0.4737 3.6406 1.0026 0.9951 1.0095 1.8097 0.7498 0.7443 0.7866 0.7752 1.6403 0.8049 1.6651 0.8008 0.8012 0.7616 1.6652 0.7638 1.6453 0.8033 1.6446 0.8035 0.7700 1.7016 0.7602 0.7963 1.7035 0.8002 0.7606 3.6406 1.0026 0.9951 1.0095 1.8097 0.7498 0.7443 0.7866 0.7752 1.6403 0.8049 1.6651 0.8008 0.8012 0.7616 1.6652 0.7638 1.6453 0.8033 1.6446 0.8035 0.7700 1.7016 0.7602 0.7963 1.7035 0.8002 0.7606 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9662 0.9389 0.8995 0.7666 0.5063 0.4781 0.2395 0.2615 0.7086 0.7682 0.6630 0.6525 0.1395 0.6248 0.7606 0.1745 0.1458 0.7653 0.1619 0.6761 0.1701 0.1248 0.6636 0.7659 0.1378 0.7582 0.6323 0.6260 0.7589 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011629617 -934.230797201153 -10.34081 9.54474 -0.79606 5.59081 -4.55612 1.03470 16.64155 -12.97193 3.66961 3.89492 9.90009 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:.9831,-.2352,-1.3527;.6887,-.3578,-2.7017;.1714,-1.0744,-.5932;2.3268,-.5506,-1.1231;.7728,1.1964,-.9534;.0399,1.6802,-1.5008;.5445,1.3507,.0638;2.8739,-1.3732,.6909;-1.4221,-2.1781,1.3433;.1289,1.5898,1.4154;-.8363,1.4092,1.3748;-1.0818,2.3064,-2.252;-1.8302,1.693,-2.0272;.4778,.8529,1.9691;-1.2948,3.1369,-1.8116;3.0732,-1.5387,1.6199;3.7317,-.8724,1.8379;-1.6,-1.6682,2.1402;-.7159,-1.3741,2.4399;-2.9364,.5371,-1.5206;-2.819,.5669,-.546;-2.527,-.2933,-1.7857;.8613,-.6046,2.8392;1.0704,-.4702,3.7693;1.671,-.9901,2.4272;-2.4508,.6842,1.1613;-2.2218,-.2055,1.5311;-3.154,1.0301,1.7209; 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 942.8420966693 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.011e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.112 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:.9831,-.2352,-1.3527;.6887,-.3578,-2.7017;.1714,-1.0744,-.5932;2.3268,-.5506,-1.1231;.7728,1.1964,-.9534;.0399,1.6802,-1.5008;.5445,1.3507,.0638;2.8739,-1.3732,.6909;-1.4221,-2.1781,1.3433;.1289,1.5898,1.4154;-.8363,1.4092,1.3748;-1.0818,2.3064,-2.252;-1.8302,1.693,-2.0272;.4778,.8529,1.9691;-1.2948,3.1369,-1.8116;3.0732,-1.5387,1.6199;3.7317,-.8724,1.8379;-1.6,-1.6682,2.1402;-.7159,-1.3741,2.4399;-2.9364,.5371,-1.5206;-2.819,.5669,-.546;-2.527,-.2933,-1.7857;.8613,-.6046,2.8392;1.0704,-.4702,3.7693;1.671,-.9901,2.4272;-2.4508,.6842,1.1613;-2.2218,-.2055,1.5311;-3.154,1.0301,1.7209; 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 1976 GEPOL Volume 1267.6037 GEPOL Surface-area 940.0390 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31584657 942.84209667 -1877.15794324 -3174.05994037 1296.90199713 -0.07859948 -1862.83882014 928.52297357 2.00623880 55.999991721837 55.999991721837 111.999983443674 -59.253237827321 -5.084410717787 -64.337648545108 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 -681.7162 -681.6059 -681.5958 -531.0499 -530.5619 -530.4934 -530.4717 -530.4701 -530.3516 -530.2413 -530.2207 -192.2402 -35.6912 -34.3960 -34.3354 -31.3833 -30.7516 -30.5842 -30.5231 -30.2240 -30.1586 -29.9179 -29.8019 -17.6380 -17.1923 -16.3345 -16.2593 -16.2266 -16.1954 -16.1086 -16.0233 -15.9941 -15.8851 -15.3037 -15.0025 -13.6519 -13.4442 -13.0591 -13.0201 -12.7802 -12.6335 -12.4870 -12.4197 -12.1959 -12.0621 -11.9607 -11.5954 -11.5206 -11.2831 -10.4300 -10.4178 -10.2920 -10.2518 -10.2476 -10.1023 -10.0691 2.8234 3.5816 4.2517 4.8003 4.8391 5.2751 5.8409 6.4109 7.0369 7.3846 7.7077 7.9699 8.2122 8.7090 8.8221 9.1519 9.4928 9.7118 10.3163 10.4921 11.4567 12.9786 14.1744 14.9945 21.9844 22.4358 22.5400 23.1146 23.5123 23.7095 24.0620 24.2751 24.5886 25.0762 25.1424 25.6889 25.7888 25.9853 26.2584 26.5238 27.0322 27.2884 27.7597 28.0796 28.2683 29.1463 29.3258 30.1290 30.2586 30.4351 31.0251 31.0567 31.3295 31.6552 31.8785 31.9615 32.3307 32.6070 32.6402 32.8557 33.1848 33.3801 33.5122 33.6491 34.1834 34.3203 34.6916 34.7799 35.3352 35.5103 35.8898 36.5073 36.6974 36.9813 37.4243 37.6572 37.7149 38.9262 40.6114 40.8303 42.2733 45.1311 45.7444 45.7640 47.1837 47.6189 47.7446 47.8109 47.9998 48.0188 48.1214 48.2020 48.2822 48.3110 48.3740 48.3906 48.4629 48.5672 48.6867 48.7258 48.8206 48.9941 49.0489 49.2388 49.6038 49.7922 49.9455 50.4523 51.3632 51.5117 52.0085 52.9893 53.0361 53.2686 53.9015 54.4144 54.7191 55.8025 56.9523 60.4293 66.0505 66.8596 66.9969 68.0507 68.4672 68.8630 69.1949 69.4193 69.8784 70.1558 70.6561 72.9517 73.9334 74.6438 74.7413 74.9497 75.1180 75.6485 76.6709 80.4931 82.6892 87.9841 88.7331 89.0776 270.2020 687.1080 689.3024 690.9278 693.5023 694.4956 695.8061 696.8287 698.9978 890.5458 891.1728 899.2165 -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 0.707741 -0.394682 -0.402776 -0.399868 -0.821914 0.520762 0.524799 0.472834 0.461423 -0.935049 0.467825 -0.905503 0.474840 0.473131 0.472987 -0.884290 0.471260 -0.905819 0.467253 -0.909586 0.468816 0.465197 -0.894837 0.473983 0.478016 -0.894168 0.474052 0.473572 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 4.2923 9.3947 9.4028 9.3999 8.8219 0.4792 0.4752 0.5272 0.5386 8.9350 0.5322 8.9055 0.5252 0.5269 0.5270 8.8843 0.5287 8.9058 0.5327 8.9096 0.5312 0.5348 8.8948 0.5260 0.5220 8.8942 0.5259 0.5264 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 0.7077 -0.3947 -0.4028 -0.3999 -0.8219 0.5208 0.5248 0.4728 0.4614 -0.9350 0.4678 -0.9055 0.4748 0.4731 0.4730 -0.8843 0.4713 -0.9058 0.4673 -0.9096 0.4688 0.4652 -0.8948 0.4740 0.4780 -0.8942 0.4741 0.4736 3.6599 1.0042 0.9993 1.0079 1.8084 0.7501 0.7446 0.7838 0.7748 1.6401 0.8051 1.6654 0.8009 0.8013 0.7617 1.6717 0.7626 1.6455 0.8031 1.6442 0.8034 0.7696 1.7016 0.7602 0.7954 1.7030 0.7999 0.7607 3.6599 1.0042 0.9993 1.0079 1.8084 0.7501 0.7446 0.7838 0.7748 1.6401 0.8051 1.6654 0.8009 0.8013 0.7617 1.6717 0.7626 1.6455 0.8031 1.6442 0.8034 0.7696 1.7016 0.7602 0.7954 1.7030 0.7999 0.7607 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9681 0.9452 0.9134 0.7658 0.5061 0.4780 0.2400 0.2619 0.7185 0.7682 0.6633 0.6522 0.1393 0.6248 0.7606 0.1745 0.1461 0.7642 0.1613 0.6756 0.1708 0.1250 0.6630 0.7661 0.1383 0.7583 0.6319 0.6251 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011593241 -934.230936048114 -10.46976 9.65721 -0.81255 5.56108 -4.57316 0.98792 16.83067 -13.11098 3.71968 3.93348 9.99811 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:.9766,-.2359,-1.3465;.705,-.3535,-2.7005;.146,-1.0711,-.603;2.315,-.5626,-1.0945;.7726,1.1971,-.9499;.0395,1.6803,-1.4979;.545,1.3525,.0676;2.874,-1.3404,.6814;-1.4264,-2.1811,1.3478;.13,1.5927,1.4186;-.8352,1.4114,1.3777;-1.0797,2.3034,-2.255;-1.8285,1.6906,-2.0302;.4794,.8552,1.971;-1.2947,3.1358,-1.819;3.073,-1.5384,1.6063;3.7386,-.8848,1.8466;-1.6008,-1.6699,2.1447;-.7153,-1.3762,2.4404;-2.935,.5356,-1.5225;-2.8143,.5638,-.5485;-2.5301,-.2962,-1.7901;.8642,-.6065,2.8346;1.0771,-.4754,3.7643;1.6726,-.9903,2.4184;-2.449,.6847,1.1617;-2.2216,-.2046,1.5327;-3.1527,1.0318,1.7199; 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 943.3127725331 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 0.013 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:.9766,-.2359,-1.3465;.705,-.3535,-2.7005;.146,-1.0711,-.603;2.315,-.5626,-1.0945;.7726,1.1971,-.9499;.0395,1.6803,-1.4979;.545,1.3525,.0676;2.874,-1.3404,.6814;-1.4264,-2.1811,1.3478;.13,1.5927,1.4186;-.8352,1.4114,1.3777;-1.0797,2.3034,-2.255;-1.8285,1.6906,-2.0302;.4794,.8552,1.971;-1.2947,3.1358,-1.819;3.073,-1.5384,1.6063;3.7386,-.8848,1.8466;-1.6008,-1.6699,2.1447;-.7153,-1.3762,2.4404;-2.935,.5356,-1.5225;-2.8143,.5638,-.5485;-2.5301,-.2962,-1.7901;.8642,-.6065,2.8346;1.0771,-.4754,3.7643;1.6726,-.9903,2.4184;-2.449,.6847,1.1617;-2.2216,-.2046,1.5327;-3.1527,1.0318,1.7199; 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 1972 GEPOL Volume 1267.6947 GEPOL Surface-area 939.7855 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31620969 943.31277253 -1877.62898222 -3174.99892550 1297.36994328 -0.07856260 -1862.83274293 928.51653325 2.00624617 55.999997169955 55.999997169955 111.999994339911 -59.252222747040 -5.084427853557 -64.336650600597 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 -681.7533 -681.6137 -681.6077 -531.0573 -530.5465 -530.4953 -530.4720 -530.4700 -530.3566 -530.2397 -530.2246 -192.2533 -35.7037 -34.4143 -34.3451 -31.3883 -30.7408 -30.5767 -30.5174 -30.2138 -30.1589 -29.9202 -29.8039 -17.6491 -17.1980 -16.3335 -16.2576 -16.2265 -16.1887 -16.1043 -16.0257 -15.9958 -15.8878 -15.3065 -15.0116 -13.6512 -13.4451 -13.0607 -13.0341 -12.7836 -12.6333 -12.4882 -12.4186 -12.2114 -12.0687 -11.9644 -11.6010 -11.5316 -11.2963 -10.4253 -10.4163 -10.2883 -10.2509 -10.2477 -10.1022 -10.0716 2.8257 3.5893 4.2539 4.8054 4.8442 5.2761 5.8412 6.4347 7.0494 7.3815 7.7030 7.9639 8.2029 8.7107 8.8431 9.1458 9.4873 9.7079 10.3103 10.4987 11.4428 12.9482 14.1505 14.9531 21.9772 22.4373 22.5389 23.1139 23.5148 23.7140 24.0921 24.2812 24.5915 25.0717 25.1450 25.6852 25.8086 25.9854 26.2509 26.5163 27.0226 27.2628 27.7726 28.0800 28.2608 29.1557 29.3108 30.1298 30.2614 30.4397 31.0334 31.0527 31.3276 31.6616 31.8862 31.9895 32.3539 32.5798 32.6452 32.8531 33.2031 33.3738 33.5352 33.6693 34.1754 34.2974 34.7191 34.7640 35.3164 35.5251 35.8902 36.5055 36.6951 36.9862 37.4140 37.6683 37.7259 38.9301 40.6591 40.8294 42.3226 45.1105 45.7326 45.7622 47.1834 47.6151 47.7546 47.8408 47.9978 48.0171 48.1221 48.1913 48.2923 48.3135 48.3775 48.3911 48.4652 48.5637 48.6832 48.7239 48.8170 48.9848 49.0378 49.2284 49.6040 49.7469 50.0160 50.4369 51.3836 51.5025 52.0149 52.9928 53.0414 53.3262 53.8988 54.4379 54.7206 55.7744 56.9616 60.4245 66.2352 66.8574 67.0864 68.0491 68.4679 68.8657 69.2034 69.4201 69.8425 70.1375 70.6274 73.0433 73.9215 74.6282 74.7153 74.9432 75.0982 75.6285 76.6567 80.4703 82.6928 87.9657 88.7365 89.0782 270.2027 687.1534 689.3432 690.9801 693.4933 694.5239 695.7955 696.8256 698.9983 890.5267 891.1388 899.1823 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 0.709082 -0.394167 -0.402329 -0.400369 -0.821505 0.520844 0.524861 0.472965 0.461335 -0.934817 0.467890 -0.905473 0.474982 0.473174 0.473030 -0.886369 0.470744 -0.905846 0.467124 -0.909429 0.468759 0.465212 -0.894887 0.473932 0.477714 -0.893946 0.473885 0.473604 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 4.2909 9.3942 9.4023 9.4004 8.8215 0.4792 0.4751 0.5270 0.5387 8.9348 0.5321 8.9055 0.5250 0.5268 0.5270 8.8864 0.5293 8.9058 0.5329 8.9094 0.5312 0.5348 8.8949 0.5261 0.5223 8.8939 0.5261 0.5264 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 0.7091 -0.3942 -0.4023 -0.4004 -0.8215 0.5208 0.5249 0.4730 0.4613 -0.9348 0.4679 -0.9055 0.4750 0.4732 0.4730 -0.8864 0.4707 -0.9058 0.4671 -0.9094 0.4688 0.4652 -0.8949 0.4739 0.4777 -0.8939 0.4739 0.4736 3.6575 1.0046 1.0001 1.0084 1.8090 0.7499 0.7444 0.7851 0.7748 1.6405 0.8050 1.6655 0.8007 0.8012 0.7616 1.6691 0.7631 1.6453 0.8032 1.6444 0.8035 0.7696 1.7013 0.7603 0.7958 1.7032 0.8001 0.7606 3.6575 1.0046 1.0001 1.0084 1.8090 0.7499 0.7444 0.7851 0.7748 1.6405 0.8050 1.6655 0.8007 0.8012 0.7616 1.6691 0.7631 1.6453 0.8032 1.6444 0.8035 0.7696 1.7013 0.7603 0.7958 1.7032 0.8001 0.7606 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9689 0.9461 0.9077 0.7668 0.5060 0.4776 0.2400 0.2622 0.7142 0.7683 0.6633 0.6523 0.1393 0.6248 0.7605 0.1744 0.1460 0.7646 0.1621 0.6758 0.1703 0.1249 0.6634 0.7661 0.1379 0.7583 0.6317 0.6258 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011603139 -934.231017103026 -10.41014 9.59684 -0.81330 5.58233 -4.56975 1.01258 16.78000 -13.07297 3.70703 3.92796 9.98408 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:.9736,-.2366,-1.3487;.7101,-.3449,-2.7047;.1377,-1.0753,-.6164;2.3107,-.5661,-1.089;.7699,1.1944,-.9468;.0363,1.6783,-1.4939;.5457,1.351,.0718;2.8753,-1.3291,.683;-1.4313,-2.1844,1.3537;.1318,1.5937,1.4223;-.8336,1.4139,1.3817;-1.0783,2.3019,-2.2557;-1.8283,1.6894,-2.034;.4804,.8555,1.9743;-1.2958,3.1357,-1.8235;3.0743,-1.5353,1.6054;3.7437,-.8879,1.8511;-1.6029,-1.6694,2.1487;-.7163,-1.377,2.4421;-2.9344,.5345,-1.5244;-2.8117,.5637,-.5507;-2.5314,-.2982,-1.792;.8652,-.6088,2.8323;1.0798,-.4789,3.7617;1.6742,-.9899,2.4146;-2.447,.6862,1.1615;-2.2207,-.2025,1.5341;-3.152,1.0339,1.7178; 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 943.2315057441 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 2.005e-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 0.026 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:.9736,-.2366,-1.3487;.7101,-.3449,-2.7047;.1377,-1.0753,-.6164;2.3107,-.5661,-1.089;.7699,1.1944,-.9468;.0363,1.6783,-1.4939;.5457,1.351,.0718;2.8753,-1.3291,.683;-1.4313,-2.1844,1.3537;.1318,1.5937,1.4223;-.8336,1.4139,1.3817;-1.0783,2.3019,-2.2557;-1.8283,1.6894,-2.034;.4804,.8555,1.9743;-1.2958,3.1357,-1.8235;3.0743,-1.5353,1.6054;3.7437,-.8879,1.8511;-1.6029,-1.6694,2.1487;-.7163,-1.377,2.4421;-2.9344,.5345,-1.5244;-2.8117,.5637,-.5507;-2.5314,-.2982,-1.792;.8652,-.6088,2.8323;1.0798,-.4789,3.7617;1.6742,-.9899,2.4146;-2.447,.6862,1.1615;-2.2207,-.2025,1.5341;-3.152,1.0339,1.7178; 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 1975 GEPOL Volume 1267.9735 GEPOL Surface-area 940.2742 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31622907 943.23150574 -1877.54773481 -3174.84583228 1297.29809747 -0.07863942 -1862.83553659 928.51930752 2.00624319 55.999999335770 55.999999335770 111.999998671539 -59.252627393920 -5.084487347151 -64.337114741071 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 -681.7640 -681.6132 -681.6088 -531.0501 -530.5280 -530.4957 -530.4728 -530.4678 -530.3577 -530.2365 -530.2277 -192.2494 -35.7058 -34.4175 -34.3476 -31.3837 -30.7411 -30.5761 -30.5179 -30.2125 -30.1579 -29.9206 -29.8043 -17.6517 -17.1974 -16.3348 -16.2587 -16.2280 -16.1905 -16.1063 -16.0254 -15.9971 -15.8879 -15.3055 -15.0139 -13.6513 -13.4425 -13.0593 -13.0341 -12.7848 -12.6300 -12.4879 -12.4161 -12.2145 -12.0690 -11.9656 -11.6020 -11.5331 -11.2947 -10.4254 -10.4139 -10.2860 -10.2496 -10.2463 -10.1019 -10.0722 2.8271 3.5929 4.2549 4.8078 4.8474 5.2758 5.8412 6.4414 7.0533 7.3826 7.7050 7.9628 8.2013 8.7148 8.8544 9.1422 9.4868 9.7116 10.3069 10.5083 11.4498 12.9402 14.1556 14.9499 21.9682 22.4410 22.5398 23.1105 23.5218 23.7178 24.0951 24.2805 24.5944 25.0686 25.1469 25.6906 25.8180 25.9869 26.2529 26.5145 27.0226 27.2636 27.7789 28.0774 28.2637 29.1537 29.3114 30.1344 30.2569 30.4439 31.0425 31.0560 31.3288 31.6658 31.8886 32.0026 32.3431 32.5665 32.6452 32.8572 33.1980 33.3632 33.5467 33.6764 34.1644 34.2852 34.7181 34.7549 35.3064 35.5375 35.8741 36.5075 36.6928 36.9846 37.4053 37.6786 37.7199 38.9241 40.6747 40.8405 42.3471 45.1212 45.7386 45.7634 47.1843 47.6137 47.7558 47.8473 47.9994 48.0163 48.1217 48.1909 48.2922 48.3132 48.3765 48.3910 48.4667 48.5623 48.6817 48.7242 48.8181 48.9859 49.0351 49.2289 49.6073 49.7471 50.0418 50.4269 51.4105 51.5037 52.0299 52.9814 53.0332 53.3366 53.9001 54.4453 54.7219 55.7592 56.9758 60.4404 66.2936 66.8546 67.1416 68.0505 68.4647 68.8646 69.2135 69.4230 69.8438 70.1246 70.6200 73.1045 73.9263 74.6181 74.7050 74.9577 75.0929 75.6417 76.6708 80.4730 82.7002 87.9739 88.7591 89.0721 270.2233 687.1696 689.3552 690.9965 693.4889 694.5476 695.7803 696.8250 698.9988 890.5308 891.1318 899.1818 -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 0.708828 -0.393916 -0.401557 -0.401042 -0.821307 0.520881 0.524743 0.472892 0.461345 -0.934695 0.467880 -0.905405 0.475079 0.473202 0.473096 -0.886571 0.470693 -0.905851 0.467117 -0.909351 0.468673 0.465234 -0.895067 0.473826 0.477785 -0.893898 0.473812 0.473575 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 4.2912 9.3939 9.4016 9.4010 8.8213 0.4791 0.4753 0.5271 0.5387 8.9347 0.5321 8.9054 0.5249 0.5268 0.5269 8.8866 0.5293 8.9059 0.5329 8.9094 0.5313 0.5348 8.8951 0.5262 0.5222 8.8939 0.5262 0.5264 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 0.7088 -0.3939 -0.4016 -0.4010 -0.8213 0.5209 0.5247 0.4729 0.4613 -0.9347 0.4679 -0.9054 0.4751 0.4732 0.4731 -0.8866 0.4707 -0.9059 0.4671 -0.9094 0.4687 0.4652 -0.8951 0.4738 0.4778 -0.8939 0.4738 0.4736 3.6576 1.0048 1.0011 1.0076 1.8091 0.7497 0.7446 0.7855 0.7747 1.6407 0.8050 1.6656 0.8006 0.8012 0.7616 1.6689 0.7632 1.6452 0.8032 1.6445 0.8035 0.7697 1.7011 0.7603 0.7958 1.7031 0.8002 0.7606 3.6576 1.0048 1.0011 1.0076 1.8091 0.7497 0.7446 0.7855 0.7747 1.6407 0.8050 1.6656 0.8006 0.8012 0.7616 1.6689 0.7632 1.6452 0.8032 1.6445 0.8035 0.7697 1.7011 0.7603 0.7958 1.7031 0.8002 0.7606 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9692 0.9475 0.9057 0.7674 0.5057 0.4773 0.2401 0.2625 0.7134 0.7684 0.6634 0.6521 0.1392 0.6249 0.7605 0.1742 0.1462 0.7647 0.1626 0.6759 0.1701 0.1248 0.6637 0.7660 0.1376 0.7584 0.6312 0.6262 0.7590 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011598478 -934.231044531211 -10.38797 9.57332 -0.81465 5.58373 -4.56910 1.01463 16.81102 -13.09955 3.71147 3.93295 9.99677 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7126;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0334;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0803,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; 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 942.8822748017 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 2.006e-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 0.017 sec Total time needed 0.033 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7126;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0334;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0803,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; 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 1977 GEPOL Volume 1268.4366 GEPOL Surface-area 941.0718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31612703 942.88227480 -1877.19840183 -3174.15305908 1296.95465725 -0.07895034 -1862.83693334 928.52080631 2.00624145 56.000001591543 56.000001591543 112.000003183085 -59.252851099729 -5.084489839499 -64.337340939228 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 -681.7516 -681.6100 -681.6053 -531.0473 -530.5335 -530.4973 -530.4719 -530.4655 -530.3577 -530.2362 -530.2293 -192.2409 -35.7044 -34.4106 -34.3467 -31.3820 -30.7416 -30.5762 -30.5202 -30.2112 -30.1578 -29.9219 -29.8040 -17.6498 -17.1984 -16.3335 -16.2576 -16.2313 -16.1894 -16.1059 -16.0251 -15.9983 -15.8873 -15.3021 -15.0123 -13.6507 -13.4390 -13.0550 -13.0296 -12.7834 -12.6273 -12.4883 -12.4180 -12.2104 -12.0664 -11.9659 -11.6033 -11.5294 -11.2915 -10.4254 -10.4138 -10.2856 -10.2491 -10.2455 -10.1019 -10.0747 2.8259 3.5905 4.2530 4.8095 4.8470 5.2753 5.8344 6.4433 7.0494 7.3857 7.7049 7.9613 8.2026 8.7147 8.8552 9.1384 9.4857 9.7123 10.3058 10.5211 11.4617 12.9440 14.1614 14.9622 21.9663 22.4473 22.5390 23.1062 23.5293 23.7193 24.0927 24.2780 24.5996 25.0667 25.1488 25.7022 25.8211 25.9892 26.2567 26.5178 27.0214 27.2700 27.7856 28.0751 28.2651 29.1488 29.3108 30.1372 30.2455 30.4464 31.0448 31.0632 31.3233 31.6685 31.8799 32.0059 32.3205 32.5538 32.6389 32.8655 33.1839 33.3513 33.5505 33.6813 34.1482 34.2745 34.7005 34.7572 35.2995 35.5475 35.8613 36.5111 36.6990 36.9853 37.4050 37.6912 37.7161 38.9185 40.6732 40.8535 42.3709 45.1206 45.7669 45.7996 47.1829 47.6137 47.7541 47.8500 47.9994 48.0162 48.1218 48.1910 48.2918 48.3148 48.3762 48.3901 48.4679 48.5614 48.6808 48.7247 48.8178 49.0061 49.0434 49.2322 49.6119 49.7485 50.0483 50.4203 51.4208 51.5053 52.0434 52.9611 53.0232 53.3281 53.8984 54.4457 54.7193 55.7475 56.9899 60.4680 66.2845 66.8613 67.1313 68.0464 68.4590 68.8742 69.2192 69.4199 69.8566 70.1234 70.6244 73.0726 73.9247 74.6014 74.7002 74.9667 75.0814 75.6555 76.6920 80.4836 82.7161 87.9787 88.7838 89.0873 270.2471 687.1661 689.3526 690.9852 693.4868 694.5537 695.7732 696.8278 698.9985 890.5491 891.1414 899.1899 -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 0.707897 -0.393863 -0.400808 -0.401283 -0.821358 0.520907 0.524638 0.472762 0.461383 -0.934622 0.467813 -0.905326 0.475132 0.473216 0.473172 -0.886234 0.470857 -0.905830 0.467100 -0.909227 0.468601 0.465259 -0.895174 0.473708 0.477866 -0.893829 0.473722 0.473520 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 4.2921 9.3939 9.4008 9.4013 8.8214 0.4791 0.4754 0.5272 0.5386 8.9346 0.5322 8.9053 0.5249 0.5268 0.5268 8.8862 0.5291 8.9058 0.5329 8.9092 0.5314 0.5347 8.8952 0.5263 0.5221 8.8938 0.5263 0.5265 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 0.7079 -0.3939 -0.4008 -0.4013 -0.8214 0.5209 0.5246 0.4728 0.4614 -0.9346 0.4678 -0.9053 0.4751 0.4732 0.4732 -0.8862 0.4709 -0.9058 0.4671 -0.9092 0.4686 0.4653 -0.8952 0.4737 0.4779 -0.8938 0.4737 0.4735 3.6588 1.0047 1.0020 1.0070 1.8088 0.7495 0.7447 0.7855 0.7746 1.6409 0.8050 1.6658 0.8005 0.8012 0.7615 1.6693 0.7631 1.6451 0.8032 1.6446 0.8036 0.7697 1.7010 0.7604 0.7956 1.7031 0.8003 0.7607 3.6588 1.0047 1.0020 1.0070 1.8088 0.7495 0.7447 0.7855 0.7746 1.6409 0.8050 1.6658 0.8005 0.8012 0.7615 1.6693 0.7631 1.6451 0.8032 1.6446 0.8036 0.7697 1.7010 0.7604 0.7956 1.7031 0.8003 0.7607 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9691 0.9489 0.9056 0.7677 0.5054 0.4769 0.2403 0.2630 0.7139 0.7685 0.6636 0.6518 0.1391 0.6249 0.7604 0.1741 0.1466 0.7646 0.1631 0.6760 0.1699 0.1247 0.6639 0.7659 0.1374 0.7585 0.6306 0.6264 0.7591 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 24 17 18 17 26 18 22 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011588946 -934.231049766721 -10.36107 9.55113 -0.80993 5.58112 -4.56240 1.01872 16.89180 -13.15983 3.73197 3.95239 10.04618 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7126;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0334;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0803,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; 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 942.8822748017 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 2.006e-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 0.013 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7126;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0334;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0803,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; 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 1977 GEPOL Volume 1268.4366 GEPOL Surface-area 941.0718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31614028 942.88227480 -1877.19841509 -3174.15395664 1296.95554155 -0.07895074 -1862.83774555 928.52160526 2.00624060 56.000001587130 56.000001587130 112.000003174260 -59.252874697923 -5.084490553274 -64.337365251197 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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-10.1020 -10.0746 2.8258 3.5904 4.2530 4.8095 4.8469 5.2753 5.8344 6.4431 7.0495 7.3858 7.7049 7.9612 8.2026 8.7146 8.8551 9.1384 9.4854 9.7122 10.3057 10.5213 11.4623 12.9443 14.1620 14.9627 21.9663 22.4472 22.5390 23.1062 23.5292 23.7192 24.0925 24.2778 24.5997 25.0666 25.1488 25.7022 25.8211 25.9890 26.2565 26.5178 27.0211 27.2698 27.7855 28.0752 28.2652 29.1488 29.3108 30.1373 30.2455 30.4460 31.0444 31.0631 31.3233 31.6684 31.8796 32.0053 32.3204 32.5538 32.6388 32.8655 33.1838 33.3511 33.5504 33.6812 34.1482 34.2744 34.7004 34.7573 35.2997 35.5474 35.8613 36.5112 36.6991 36.9852 37.4050 37.6913 37.7161 38.9184 40.6732 40.8535 42.3708 45.1208 45.7671 45.7999 47.1827 47.6137 47.7538 47.8492 47.9993 48.0163 48.1216 48.1910 48.2913 48.3143 48.3758 48.3899 48.4676 48.5614 48.6808 48.7246 48.8176 49.0061 49.0434 49.2323 49.6117 49.7486 50.0477 50.4202 51.4209 51.5052 52.0435 52.9608 53.0232 53.3277 53.8984 54.4454 54.7193 55.7476 56.9900 60.4687 66.2842 66.8616 67.1315 68.0463 68.4591 68.8743 69.2190 69.4197 69.8571 70.1234 70.6245 73.0718 73.9247 74.6014 74.7001 74.9663 75.0813 75.6550 76.6922 80.4838 82.7166 87.9790 88.7846 89.0874 270.2482 687.1652 689.3524 690.9844 693.4866 694.5523 695.7733 696.8269 698.9988 890.5482 891.1416 899.1898 -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 0.707926 -0.393866 -0.400796 -0.401333 -0.821349 0.520895 0.524630 0.472741 0.461386 -0.934640 0.467819 -0.905318 0.475129 0.473227 0.473183 -0.886249 0.470903 -0.905824 0.467100 -0.909214 0.468590 0.465262 -0.895212 0.473714 0.477889 -0.893831 0.473713 0.473523 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 4.2921 9.3939 9.4008 9.4013 8.8213 0.4791 0.4754 0.5273 0.5386 8.9346 0.5322 8.9053 0.5249 0.5268 0.5268 8.8862 0.5291 8.9058 0.5329 8.9092 0.5314 0.5347 8.8952 0.5263 0.5221 8.8938 0.5263 0.5265 5.0000 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