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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1717,-.4068,-.6346;-.0993,-1.7431,-.3442;.1575,.3555,.5283;1.5042,-.3491,-1.1907;-.7682,.1675,-1.5775;-2.0274,.7473,-1.0354;2.8784,-2.7963,-.1725;5.0594,-.8077,1.6919;-1.7853,4.0009,-.6053;-2.6424,-.4053,1.855;3.3171,-1.9424,-.3088;2.6198,-1.3187,-.6528;-2.849,1.2099,-.6182;-2.5341,2.1297,-.2977;3.7016,-1.579,.6747;-3.1209,.6675,.2046;-2.0089,3.4802,.1758;-1.1592,3.3034,.5979;4.1531,-1.1284,1.8081;4.2219,-1.8587,2.4423;-3.4799,-.1629,1.441;-3.9051,.4233,2.0782;-.9306,-.391,-2.346; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.1772038212 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 2.132e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1717,-.4068,-.6346;-.0993,-1.7431,-.3442;.1575,.3555,.5283;1.5042,-.3491,-1.1907;-.7682,.1675,-1.5775;-2.0274,.7473,-1.0354;2.8784,-2.7963,-.1725;5.0594,-.8077,1.6919;-1.7853,4.0009,-.6053;-2.6424,-.4053,1.855;3.3171,-1.9424,-.3088;2.6198,-1.3187,-.6528;-2.849,1.2099,-.6182;-2.5341,2.1297,-.2977;3.7016,-1.579,.6747;-3.1209,.6675,.2046;-2.0089,3.4802,.1758;-1.1592,3.3034,.5979;4.1531,-1.1284,1.8081;4.2219,-1.8587,2.4423;-3.4799,-.1629,1.441;-3.9051,.4233,2.0782;-.9306,-.391,-2.346; 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 1636 GEPOL Volume 1063.8669 GEPOL Surface-area 821.5025 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15840361 646.17720382 -1428.33560743 -2359.13566744 930.80006000 -0.15554899 -1559.39891606 777.24051244 2.00632737 46.000005092540 46.000005092540 92.000010185079 -49.264532424272 -4.187245794379 -53.451778218651 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9980 -681.5290 -681.5026 -532.3009 -531.8219 -531.6647 -531.0687 -531.0455 -530.3991 -192.0644 -35.6644 -34.4506 -34.2492 -32.6861 -32.1686 -31.6203 -31.0155 -30.8493 -30.1399 -18.1196 -17.8770 -17.4083 -17.3620 -17.2390 -17.1568 -16.5675 -16.5482 -16.0269 -15.2671 -15.0686 -14.1418 -13.7479 -13.1817 -13.0015 -12.9065 -12.8147 -12.6491 -12.5576 -12.1798 -11.9481 -11.6027 -11.5314 -11.2360 -10.8968 -10.8061 -10.3124 3.0284 3.1487 3.8693 4.2203 4.5980 5.6277 5.7214 5.9261 6.4193 6.8248 7.4648 7.7128 8.8999 9.2445 9.6931 9.9376 10.2831 12.1956 12.7438 13.6699 14.9331 20.4473 21.2200 21.9295 22.0894 22.6915 23.0380 23.6685 23.8122 24.1278 24.5247 25.3754 25.7128 25.8968 26.1495 26.1690 27.0281 27.4124 27.9655 28.3645 28.9224 29.5999 29.8784 30.5152 30.9863 31.1029 31.3729 31.6216 31.8030 32.0660 32.1989 32.3564 32.6590 32.9539 33.5152 33.6338 34.4933 34.7065 35.0929 35.2842 35.6904 36.2293 36.3591 36.9881 37.4303 38.4818 40.3180 40.4290 42.6393 44.7808 45.5600 46.0108 46.1327 46.4476 46.6622 46.6994 46.9152 47.0938 47.1820 47.3966 47.7542 47.8174 48.0025 48.2794 48.6241 48.7757 48.8500 48.9748 49.1780 49.6829 49.9373 50.5751 51.4572 52.0163 52.4126 52.5927 53.7187 56.1714 62.4725 64.6305 64.7106 64.8250 65.4363 66.6206 67.0497 67.6635 70.5470 71.3105 72.0466 72.3519 73.0880 73.9578 76.5904 77.8048 78.9509 80.0493 82.9448 86.6936 88.6999 88.9176 270.3686 687.3474 688.4384 690.7906 694.2605 696.0427 698.1321 889.9721 890.5485 898.1543 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702917 -0.404435 -0.400864 -0.435487 -0.766264 0.532100 0.522265 0.509078 0.487541 0.487481 -0.848800 0.534717 -0.898948 0.508532 0.538831 0.511455 -0.855655 0.486454 -0.837316 0.509136 -0.857442 0.486958 0.487745 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2971 9.4044 9.4009 9.4355 8.7663 0.4679 0.4777 0.4909 0.5125 0.5125 8.8488 0.4653 8.8989 0.4915 0.4612 0.4885 8.8557 0.5135 8.8373 0.4909 8.8574 0.5130 0.5123 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7029 -0.4044 -0.4009 -0.4355 -0.7663 0.5321 0.5223 0.5091 0.4875 0.4875 -0.8488 0.5347 -0.8989 0.5085 0.5388 0.5115 -0.8557 0.4865 -0.8373 0.5091 -0.8574 0.4870 0.4877 3.6553 0.9981 0.9946 0.9681 1.8795 0.7393 0.7172 0.7276 0.7471 0.7482 1.7701 0.7373 1.6966 0.7681 0.7183 0.7648 1.7262 0.7493 1.7700 0.7278 1.7235 0.7480 0.7435 3.6553 0.9981 0.9946 0.9681 1.8795 0.7393 0.7172 0.7276 0.7471 0.7482 1.7701 0.7373 1.6966 0.7681 0.7183 0.7648 1.7262 0.7493 1.7700 0.7278 1.7235 0.7480 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9595 0.9560 0.7739 0.8980 0.1530 0.2097 0.7334 0.5238 0.7144 0.7272 0.7479 0.7454 0.5779 0.4252 0.5519 0.5520 0.2144 0.2935 0.2120 0.7470 0.7272 0.7483 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007281059 -782.097814514098 -1.53297 4.47959 2.94662 4.38427 -4.71771 -0.33344 5.92255 -3.47508 2.44747 3.84498 9.77316 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.172,-.4075,-.635;-.0977,-1.7448,-.3476;.1592,.3533,.5289;1.5027,-.3487,-1.1932;-.7685,.1668,-1.5767;-2.0268,.7482,-1.0354;2.884,-2.7985,-.1728;5.061,-.8128,1.6912;-1.7838,4.0011,-.6029;-2.6416,-.406,1.8526;3.318,-1.9414,-.3078;2.6197,-1.3216,-.6571;-2.8491,1.2101,-.6186;-2.5349,2.1297,-.2971;3.6934,-1.5735,.6755;-3.1213,.6671,.204;-2.0083,3.4792,.1768;-1.1594,3.3002,.5992;4.1529,-1.125,1.8097;4.2148,-1.853,2.4442;-3.4795,-.1616,1.4412;-3.9004,.4265,2.0794;-.9319,-.3922,-2.3443; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.2076197672 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 2.129e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.172,-.4075,-.635;-.0977,-1.7448,-.3476;.1592,.3533,.5289;1.5027,-.3487,-1.1932;-.7685,.1668,-1.5767;-2.0268,.7482,-1.0354;2.884,-2.7985,-.1728;5.061,-.8128,1.6912;-1.7838,4.0011,-.6029;-2.6416,-.406,1.8526;3.318,-1.9414,-.3078;2.6197,-1.3216,-.6571;-2.8491,1.2101,-.6186;-2.5349,2.1297,-.2971;3.6934,-1.5735,.6755;-3.1213,.6671,.204;-2.0083,3.4792,.1768;-1.1594,3.3002,.5992;4.1529,-1.125,1.8097;4.2148,-1.853,2.4442;-3.4795,-.1616,1.4412;-3.9004,.4265,2.0794;-.9319,-.3922,-2.3443; 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 1634 GEPOL Volume 1063.3486 GEPOL Surface-area 821.4186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.15843549 646.20761977 -1428.36605526 -2359.18231343 930.81625817 -0.15554192 -1559.40757389 777.24913840 2.00631625 46.000006971039 46.000006971039 92.000013942077 -49.265583756343 -4.187310921944 -53.452894678287 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9968 -681.5308 -681.4996 -532.3262 -531.7991 -531.6612 -531.0695 -531.0491 -530.3958 -192.0603 -35.6651 -34.4491 -34.2494 -32.6969 -32.1677 -31.6253 -31.0194 -30.8525 -30.1418 -18.1222 -17.8870 -17.4070 -17.3626 -17.2431 -17.1672 -16.5726 -16.5507 -16.0273 -15.2676 -15.0704 -14.1367 -13.7490 -13.1835 -13.0011 -12.9086 -12.8166 -12.6543 -12.5606 -12.1787 -11.9494 -11.6007 -11.5298 -11.2340 -10.8973 -10.8073 -10.3103 3.0296 3.1505 3.8717 4.2245 4.5997 5.6265 5.7417 5.9268 6.4125 6.8280 7.4666 7.7136 8.9026 9.2520 9.6898 9.9141 10.2845 12.2045 12.7559 13.6776 14.9357 20.4701 21.2184 21.9257 22.1046 22.6945 23.0389 23.6573 23.8140 24.1290 24.5216 25.3883 25.7143 25.9103 26.1504 26.1705 27.0278 27.4117 27.9658 28.3680 28.9113 29.5998 29.8837 30.5158 31.0035 31.1180 31.3734 31.6227 31.8063 32.0634 32.1931 32.3589 32.6622 32.9614 33.5103 33.6296 34.4844 34.7216 35.0975 35.2832 35.6909 36.2320 36.3650 36.9790 37.4223 38.4948 40.3107 40.4311 42.6347 44.8026 45.5631 45.9981 46.1219 46.4476 46.6614 46.7044 46.9124 47.0962 47.1806 47.3949 47.7505 47.8154 48.0026 48.2639 48.6147 48.7752 48.8482 48.9849 49.1796 49.6827 49.9557 50.5661 51.4729 52.0052 52.4177 52.5785 53.7177 56.1760 62.4838 64.6584 64.7213 64.8286 65.4434 66.6344 67.0597 67.6543 70.5546 71.3856 72.0573 72.3576 73.0961 73.9673 76.5346 77.8126 78.9729 79.9847 82.9559 86.7161 88.6852 88.9403 270.3884 687.3505 688.4186 690.7905 694.2643 696.0282 698.1373 889.9831 890.5446 898.1641 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702412 -0.404559 -0.400948 -0.435042 -0.766082 0.532044 0.522702 0.508845 0.487554 0.487493 -0.848300 0.534893 -0.898979 0.508510 0.538884 0.511451 -0.855726 0.486466 -0.837633 0.508685 -0.857434 0.487010 0.487755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2976 9.4046 9.4009 9.4350 8.7661 0.4680 0.4773 0.4912 0.5124 0.5125 8.8483 0.4651 8.8990 0.4915 0.4611 0.4885 8.8557 0.5135 8.8376 0.4913 8.8574 0.5130 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7024 -0.4046 -0.4009 -0.4350 -0.7661 0.5320 0.5227 0.5088 0.4876 0.4875 -0.8483 0.5349 -0.8990 0.5085 0.5389 0.5115 -0.8557 0.4865 -0.8376 0.5087 -0.8574 0.4870 0.4878 3.6560 0.9979 0.9946 0.9687 1.8797 0.7394 0.7168 0.7279 0.7471 0.7481 1.7711 0.7373 1.6966 0.7681 0.7184 0.7648 1.7261 0.7493 1.7692 0.7281 1.7235 0.7480 0.7435 3.6560 0.9979 0.9946 0.9687 1.8797 0.7394 0.7168 0.7279 0.7471 0.7481 1.7711 0.7373 1.6966 0.7681 0.7184 0.7648 1.7261 0.7493 1.7692 0.7281 1.7235 0.7480 0.7435 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9593 0.9559 0.7747 0.8981 0.1528 0.2098 0.7334 0.5238 0.7140 0.7274 0.7479 0.7454 0.5779 0.4267 0.5520 0.5519 0.2143 0.2921 0.2121 0.7470 0.7276 0.7482 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007282233 -782.097841014839 -1.54079 4.47985 2.93905 4.38800 -4.72950 -0.34151 5.93103 -3.49005 2.44098 3.83576 9.74972 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1721,-.4094,-.6369;-.096,-1.748,-.3535;.1608,.3489,.529;1.5004,-.3488,-1.1972;-.7699,.1654,-1.576;-2.0262,.749,-1.0351;2.8894,-2.8019,-.172;5.0582,-.8129,1.6969;-1.7808,4.0015,-.5979;-2.6389,-.4056,1.8493;3.3189,-1.9425,-.3099;2.6178,-1.3231,-.6545;-2.8493,1.2106,-.6194;-2.5357,2.1302,-.298;3.7002,-1.5732,.6663;-3.1213,.6683,.2042;-2.0068,3.4774,.1795;-1.1592,3.2946,.6024;4.1485,-1.1193,1.8094;4.1988,-1.8424,2.4473;-3.4774,-.1593,1.4414;-3.8933,.4308,2.0811;-.9353,-.3947,-2.3421; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.3001849267 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 2.126e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1721,-.4094,-.6369;-.096,-1.748,-.3535;.1608,.3489,.529;1.5004,-.3488,-1.1972;-.7699,.1654,-1.576;-2.0262,.749,-1.0351;2.8894,-2.8019,-.172;5.0582,-.8129,1.6969;-1.7808,4.0015,-.5979;-2.6389,-.4056,1.8493;3.3189,-1.9425,-.3099;2.6178,-1.3231,-.6545;-2.8493,1.2106,-.6194;-2.5357,2.1302,-.298;3.7002,-1.5732,.6663;-3.1213,.6683,.2042;-2.0068,3.4774,.1795;-1.1592,3.2946,.6024;4.1485,-1.1193,1.8094;4.1988,-1.8424,2.4473;-3.4774,-.1593,1.4414;-3.8933,.4308,2.0811;-.9353,-.3947,-2.3421; 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 1635 GEPOL Volume 1063.4312 GEPOL Surface-area 821.3333 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15848169 646.30018493 -1428.45866662 -2359.35171696 930.89305034 -0.15562466 -1559.41665017 777.25816849 2.00630461 46.000009018861 46.000009018861 92.000018037721 -49.266804288699 -4.187388949541 -53.454193238241 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9965 -681.5307 -681.4963 -532.3533 -531.7725 -531.6569 -531.0672 -531.0508 -530.3940 -192.0547 -35.6672 -34.4485 -34.2482 -32.7154 -32.1662 -31.6262 -31.0227 -30.8551 -30.1457 -18.1299 -17.9043 -17.4050 -17.3628 -17.2456 -17.1776 -16.5781 -16.5524 -16.0288 -15.2684 -15.0722 -14.1315 -13.7510 -13.1826 -13.0006 -12.9097 -12.8168 -12.6611 -12.5652 -12.1790 -11.9496 -11.5969 -11.5266 -11.2333 -10.8963 -10.8082 -10.3095 3.0306 3.1527 3.8754 4.2294 4.6015 5.6247 5.7682 5.9283 6.4030 6.8339 7.4676 7.7234 8.9029 9.2467 9.6924 9.9238 10.2788 12.2193 12.7704 13.6829 14.9431 20.5035 21.2173 21.9215 22.1037 22.7054 23.0374 23.6509 23.8148 24.1314 24.5380 25.4095 25.7153 25.9341 26.1515 26.1719 27.0326 27.4097 27.9664 28.3717 28.8776 29.6036 29.9072 30.5262 31.0068 31.1277 31.3677 31.6212 31.8155 32.0605 32.2043 32.3723 32.6678 32.9630 33.5040 33.6411 34.4752 34.7184 35.0962 35.2846 35.6931 36.2386 36.3728 36.9739 37.4140 38.4977 40.2979 40.4316 42.6010 44.8197 45.5654 45.9801 46.1096 46.4409 46.6604 46.7094 46.9175 47.1010 47.1736 47.3941 47.7484 47.8139 48.0051 48.2821 48.6193 48.7792 48.8502 49.0043 49.1853 49.6807 49.9516 50.5557 51.4880 52.0094 52.4280 52.5851 53.7196 56.1756 62.4975 64.6883 64.7540 64.8365 65.4546 66.6442 67.0766 67.6322 70.5687 71.4846 72.0707 72.3620 73.1101 73.9735 76.4306 77.8303 79.0074 79.9384 82.9724 86.7557 88.6720 88.9652 270.4085 687.3577 688.4253 690.7962 694.2715 695.9958 698.1492 889.9990 890.5397 898.1785 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.701818 -0.404821 -0.401134 -0.434356 -0.765837 0.532048 0.523495 0.508272 0.487553 0.487515 -0.847522 0.535619 -0.899122 0.508437 0.538642 0.511403 -0.855774 0.486446 -0.838150 0.507971 -0.857332 0.487059 0.487771 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2982 9.4048 9.4011 9.4344 8.7658 0.4680 0.4765 0.4917 0.5124 0.5125 8.8475 0.4644 8.8991 0.4916 0.4614 0.4886 8.8558 0.5136 8.8381 0.4920 8.8573 0.5129 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7018 -0.4048 -0.4011 -0.4344 -0.7658 0.5320 0.5235 0.5083 0.4876 0.4875 -0.8475 0.5356 -0.8991 0.5084 0.5386 0.5114 -0.8558 0.4864 -0.8381 0.5080 -0.8573 0.4871 0.4878 3.6570 0.9974 0.9945 0.9696 1.8799 0.7393 0.7161 0.7284 0.7472 0.7481 1.7721 0.7366 1.6964 0.7682 0.7192 0.7648 1.7259 0.7493 1.7684 0.7288 1.7237 0.7479 0.7435 3.6570 0.9974 0.9945 0.9696 1.8799 0.7393 0.7161 0.7284 0.7472 0.7481 1.7721 0.7366 1.6964 0.7682 0.7192 0.7648 1.7259 0.7493 1.7684 0.7288 1.7237 0.7479 0.7435 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9589 0.9557 0.7761 0.8984 0.1527 0.2099 0.7334 0.5236 0.7132 0.7280 0.7478 0.7454 0.5772 0.4294 0.5522 0.5517 0.2142 0.2903 0.2123 0.7470 0.7282 0.7482 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007284122 -782.097863838727 -1.54055 4.47960 2.93905 4.40655 -4.75157 -0.34502 5.96152 -3.51418 2.44734 3.84012 9.76082 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1723,-.4119,-.6387;-.0956,-1.751,-.357;.1604,.3443,.5286;1.5004,-.3496,-1.1984;-.7709,.1641,-1.576;-2.026,.749,-1.0352;2.8949,-2.804,-.1739;5.0561,-.8121,1.6982;-1.7781,4.0016,-.5941;-2.6357,-.4044,1.8478;3.3207,-1.9426,-.3107;2.6194,-1.3262,-.6592;-2.8493,1.2112,-.62;-2.5352,2.1304,-.298;3.6937,-1.5709,.6642;-3.1211,.6691,.2039;-2.0052,3.4764,.1823;-1.1581,3.2917,.6057;4.1446,-1.1135,1.8108;4.1895,-1.8352,2.4515;-3.475,-.1574,1.4415;-3.8888,.4333,2.0821;-.9382,-.3965,-2.3413; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.3274585004 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 2.124e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.035 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1723,-.4119,-.6387;-.0956,-1.751,-.357;.1604,.3443,.5286;1.5004,-.3496,-1.1984;-.7709,.1641,-1.576;-2.026,.749,-1.0352;2.8949,-2.804,-.1739;5.0561,-.8121,1.6982;-1.7781,4.0016,-.5941;-2.6357,-.4044,1.8478;3.3207,-1.9426,-.3107;2.6194,-1.3262,-.6592;-2.8493,1.2112,-.62;-2.5352,2.1304,-.298;3.6937,-1.5709,.6642;-3.1211,.6691,.2039;-2.0052,3.4764,.1823;-1.1581,3.2917,.6057;4.1446,-1.1135,1.8108;4.1895,-1.8352,2.4515;-3.475,-.1574,1.4415;-3.8888,.4333,2.0821;-.9382,-.3965,-2.3413; 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 1632 GEPOL Volume 1063.1310 GEPOL Surface-area 821.3371 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15851164 646.32745850 -1428.48597014 -2359.39701631 930.91104617 -0.15561511 -1559.41365009 777.25513845 2.00630858 46.000010666671 46.000010666671 92.000021333341 -49.266535775534 -4.187336793801 -53.453872569334 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0000 -681.5267 -681.4944 -532.3756 -531.7483 -531.6543 -531.0654 -531.0516 -530.3944 -192.0533 -35.6676 -34.4495 -34.2447 -32.7324 -32.1642 -31.6063 -31.0219 -30.8541 -30.1459 -18.1403 -17.9159 -17.4030 -17.3615 -17.2379 -17.1667 -16.5780 -16.5519 -16.0287 -15.2700 -15.0703 -14.1232 -13.7511 -13.1829 -13.0011 -12.9092 -12.8160 -12.6672 -12.5681 -12.1799 -11.9467 -11.5903 -11.5185 -11.2339 -10.8948 -10.8079 -10.3101 3.0294 3.1518 3.8768 4.2282 4.6002 5.6239 5.7735 5.9287 6.3980 6.8361 7.4632 7.7230 8.9011 9.2502 9.6907 9.9075 10.2790 12.2242 12.7687 13.6829 14.9435 20.5258 21.2178 21.9163 22.1084 22.7133 23.0412 23.6409 23.8147 24.1335 24.5299 25.4192 25.7150 25.9436 26.1495 26.1714 27.0333 27.4095 27.9668 28.3731 28.8686 29.6056 29.9065 30.5256 31.0144 31.1397 31.3672 31.6201 31.8146 32.0603 32.2024 32.3733 32.6690 32.9681 33.5029 33.6362 34.4691 34.7303 35.1029 35.2834 35.6919 36.2445 36.3752 36.9680 37.4207 38.4943 40.2914 40.4285 42.5999 44.8185 45.5589 45.9654 46.1083 46.4404 46.6607 46.7089 46.9282 47.1188 47.1778 47.3952 47.7475 47.8140 48.0076 48.2736 48.6171 48.7813 48.8531 49.0082 49.1831 49.6770 49.9574 50.5428 51.4961 51.9915 52.4229 52.5716 53.7113 56.1757 62.5007 64.6857 64.7505 64.8340 65.4558 66.6318 67.0877 67.6305 70.5659 71.4903 72.0709 72.3585 73.1133 73.9636 76.3825 77.8442 79.0203 79.8938 82.9773 86.7542 88.6792 88.9599 270.4147 687.3603 688.4020 690.7982 694.2733 695.9791 698.1553 889.9992 890.5388 898.1773 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.701875 -0.405049 -0.401299 -0.434004 -0.765842 0.532024 0.524066 0.507711 0.487549 0.487565 -0.846347 0.535845 -0.899207 0.508363 0.538391 0.511359 -0.855786 0.486424 -0.838738 0.507547 -0.857282 0.487070 0.487765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2981 9.4050 9.4013 9.4340 8.7658 0.4680 0.4759 0.4923 0.5125 0.5124 8.8463 0.4642 8.8992 0.4916 0.4616 0.4886 8.8558 0.5136 8.8387 0.4925 8.8573 0.5129 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7019 -0.4050 -0.4013 -0.4340 -0.7658 0.5320 0.5241 0.5077 0.4875 0.4876 -0.8463 0.5358 -0.8992 0.5084 0.5384 0.5114 -0.8558 0.4864 -0.8387 0.5075 -0.8573 0.4871 0.4878 3.6569 0.9971 0.9941 0.9702 1.8799 0.7393 0.7155 0.7289 0.7472 0.7481 1.7739 0.7364 1.6963 0.7683 0.7199 0.7648 1.7259 0.7493 1.7673 0.7292 1.7238 0.7479 0.7434 3.6569 0.9971 0.9941 0.9702 1.8799 0.7393 0.7155 0.7289 0.7472 0.7481 1.7739 0.7364 1.6963 0.7683 0.7199 0.7648 1.7259 0.7493 1.7673 0.7292 1.7238 0.7479 0.7434 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9586 0.9555 0.7769 0.8983 0.1525 0.2099 0.7334 0.5235 0.7127 0.7285 0.7478 0.7453 0.5772 0.4320 0.5523 0.5515 0.2142 0.2884 0.2124 0.7470 0.7286 0.7482 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007285103 -782.097890069069 -1.54287 4.47644 2.93357 4.42558 -4.77603 -0.35044 5.97432 -3.53683 2.43749 3.83014 9.73545 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1721,-.423,-.645;-.0942,-1.7647,-.371;.1605,.3247,.5283;1.4982,-.3547,-1.2052;-.7753,.1577,-1.5759;-2.0249,.7495,-1.0359;2.9155,-2.8102,-.1816;5.0496,-.8113,1.7098;-1.7654,4.0024,-.5783;-2.6247,-.4034,1.8389;3.3279,-1.9421,-.3171;2.6224,-1.335,-.6717;-2.8486,1.2135,-.6221;-2.5327,2.1308,-.2967;3.6797,-1.5651,.6497;-3.1207,.6709,.2022;-1.9981,3.4725,.1934;-1.1539,3.2794,.619;4.1285,-1.0885,1.8131;4.1439,-1.8011,2.4683;-3.4673,-.1492,1.4429;-3.867,.4468,2.088;-.95,-.4045,-2.3387; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.3882467939 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 2.121e-02 Time for diagonalization 0.005 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 0.023 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1721,-.423,-.645;-.0942,-1.7647,-.371;.1605,.3247,.5283;1.4982,-.3547,-1.2052;-.7753,.1577,-1.5759;-2.0249,.7495,-1.0359;2.9155,-2.8102,-.1816;5.0496,-.8113,1.7098;-1.7654,4.0024,-.5783;-2.6247,-.4034,1.8389;3.3279,-1.9421,-.3171;2.6224,-1.335,-.6717;-2.8486,1.2135,-.6221;-2.5327,2.1308,-.2967;3.6797,-1.5651,.6497;-3.1207,.6709,.2022;-1.9981,3.4725,.1934;-1.1539,3.2794,.619;4.1285,-1.0885,1.8131;4.1439,-1.8011,2.4683;-3.4673,-.1492,1.4429;-3.867,.4468,2.088;-.95,-.4045,-2.3387; 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 1632 GEPOL Volume 1062.4912 GEPOL Surface-area 821.6222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.15856952 646.38824679 -1428.54681631 -2359.48457230 930.93775598 -0.15566177 -1559.40442539 777.24585586 2.00632067 46.000017505938 46.000017505938 92.000035011876 -49.265362101822 -4.187085624985 -53.452447726807 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0102 -681.5216 -681.4908 -532.4731 -531.6654 -531.6456 -531.0628 -531.0574 -530.3995 -192.0559 -35.6709 -34.4539 -34.2376 -32.8070 -32.1577 -31.5273 -31.0195 -30.8509 -30.1472 -18.1848 -17.9624 -17.3980 -17.3563 -17.2265 -17.1008 -16.5772 -16.5499 -16.0291 -15.2754 -15.0679 -14.1008 -13.7511 -13.1816 -13.0045 -12.9087 -12.8179 -12.6992 -12.5785 -12.1848 -11.9425 -11.5762 -11.4814 -11.2353 -10.8904 -10.8073 -10.3128 3.0198 3.1438 3.8803 4.2194 4.5926 5.6166 5.7828 5.9270 6.3768 6.8415 7.4483 7.7273 8.8901 9.2471 9.6787 9.8674 10.2715 12.2353 12.7644 13.6766 14.9374 20.6086 21.2183 21.8950 22.1065 22.7445 23.0384 23.6046 23.8148 24.1470 24.5098 25.4583 25.7076 25.9986 26.1387 26.1715 27.0328 27.4080 27.9649 28.3833 28.8225 29.6090 29.9082 30.5239 31.0284 31.1707 31.3614 31.6119 31.8112 32.0538 32.2030 32.3822 32.6757 32.9782 33.4945 33.6272 34.4432 34.7549 35.1181 35.2792 35.6870 36.2605 36.3857 36.9437 37.4297 38.4809 40.2554 40.4185 42.5829 44.8114 45.5290 45.8976 46.0892 46.4275 46.6577 46.7080 46.9716 47.1548 47.2221 47.3991 47.7449 47.8148 48.0153 48.2649 48.6122 48.7783 48.8551 49.0232 49.1740 49.6618 49.9657 50.4906 51.5178 51.9412 52.4114 52.5393 53.6863 56.1683 62.4913 64.6673 64.7337 64.8184 65.4389 66.5945 67.1045 67.6112 70.5536 71.4874 72.0673 72.3408 73.1152 73.9301 76.1709 77.8809 79.0596 79.7143 82.9789 86.7577 88.6802 88.9479 270.4197 687.3656 688.3260 690.7982 694.2751 695.8917 698.1729 889.9995 890.5278 898.1716 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702347 -0.405685 -0.401791 -0.432908 -0.766096 0.531930 0.526389 0.505611 0.487512 0.487693 -0.842287 0.537174 -0.899367 0.508071 0.537354 0.511251 -0.855889 0.486366 -0.841050 0.505573 -0.857198 0.487185 0.487814 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2977 9.4057 9.4018 9.4329 8.7661 0.4681 0.4736 0.4944 0.5125 0.5123 8.8423 0.4628 8.8994 0.4919 0.4626 0.4887 8.8559 0.5136 8.8411 0.4944 8.8572 0.5128 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7023 -0.4057 -0.4018 -0.4329 -0.7661 0.5319 0.5264 0.5056 0.4875 0.4877 -0.8423 0.5372 -0.8994 0.5081 0.5374 0.5113 -0.8559 0.4864 -0.8411 0.5056 -0.8572 0.4872 0.4878 3.6564 0.9962 0.9934 0.9720 1.8796 0.7392 0.7134 0.7309 0.7472 0.7481 1.7804 0.7354 1.6963 0.7686 0.7228 0.7647 1.7256 0.7494 1.7628 0.7311 1.7241 0.7478 0.7434 3.6564 0.9962 0.9934 0.9720 1.8796 0.7392 0.7134 0.7309 0.7472 0.7481 1.7804 0.7354 1.6963 0.7686 0.7228 0.7647 1.7256 0.7494 1.7628 0.7311 1.7241 0.7478 0.7434 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9577 0.9546 0.7790 0.8977 0.1524 0.2101 0.7334 0.5232 0.7106 0.7304 0.7479 0.7450 0.5764 0.4424 0.5530 0.5512 0.2139 0.2809 0.2128 0.7470 0.7304 0.7481 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007288485 -782.097929487963 -1.54368 4.45799 2.91430 4.51225 -4.88092 -0.36867 6.03588 -3.61999 2.41588 3.80336 9.66738 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.171,-.428,-.6459;-.0953,-1.7702,-.3745;.1595,.3173,.529;1.4972,-.3585,-1.2065;-.7763,.1546,-1.5763;-2.0245,.7485,-1.0356;2.9215,-2.8102,-.1862;5.0446,-.8094,1.7143;-1.7597,4.003,-.5739;-2.6224,-.4041,1.8363;3.3306,-1.9403,-.3199;2.6228,-1.3359,-.6757;-2.8475,1.2144,-.6222;-2.5302,2.1316,-.2982;3.6767,-1.5637,.6463;-3.1194,.6735,.2032;-1.9952,3.4721,.1963;-1.1521,3.2771,.6232;4.1216,-1.0807,1.8144;4.1328,-1.791,2.4715;-3.4657,-.1473,1.4436;-3.8612,.4497,2.0901;-.9531,-.4071,-2.3391; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.4118605327 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 2.121e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.171,-.428,-.6459;-.0953,-1.7702,-.3745;.1595,.3173,.529;1.4972,-.3585,-1.2065;-.7763,.1546,-1.5763;-2.0245,.7485,-1.0356;2.9215,-2.8102,-.1862;5.0446,-.8094,1.7143;-1.7597,4.003,-.5739;-2.6224,-.4041,1.8363;3.3306,-1.9403,-.3199;2.6228,-1.3359,-.6757;-2.8475,1.2144,-.6222;-2.5302,2.1316,-.2982;3.6767,-1.5637,.6463;-3.1194,.6735,.2032;-1.9952,3.4721,.1963;-1.1521,3.2771,.6232;4.1216,-1.0807,1.8144;4.1328,-1.791,2.4715;-3.4657,-.1473,1.4436;-3.8612,.4497,2.0901;-.9531,-.4071,-2.3391; 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 1634 GEPOL Volume 1062.3116 GEPOL Surface-area 821.6278 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.15858389 646.41186053 -1428.57044442 -2359.52165230 930.95120788 -0.15575347 -1559.40480041 777.24621652 2.00632022 46.000019408606 46.000019408606 92.000038817212 -49.265263600321 -4.187039014835 -53.452302615156 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0136 -681.5250 -681.4950 -532.4734 -531.6732 -531.6498 -531.0614 -531.0585 -530.3977 -192.0576 -35.6719 -34.4565 -34.2398 -32.8157 -32.1589 -31.5277 -31.0197 -30.8513 -30.1446 -18.1904 -17.9662 -17.3970 -17.3563 -17.2253 -17.0926 -16.5742 -16.5513 -16.0288 -15.2766 -15.0687 -14.0998 -13.7515 -13.1845 -13.0079 -12.9093 -12.8214 -12.7057 -12.5812 -12.1874 -11.9446 -11.5779 -11.4800 -11.2346 -10.8902 -10.8082 -10.3124 3.0193 3.1436 3.8813 4.2199 4.5916 5.6161 5.7874 5.9272 6.3765 6.8405 7.4438 7.7289 8.8849 9.2394 9.6744 9.8609 10.2695 12.2293 12.7616 13.6743 14.9335 20.6175 21.2203 21.8903 22.1069 22.7526 23.0288 23.5996 23.8121 24.1517 24.5032 25.4688 25.7062 26.0293 26.1389 26.1743 27.0348 27.4121 27.9656 28.3846 28.8245 29.6079 29.9095 30.5218 31.0310 31.1755 31.3609 31.6101 31.8070 32.0499 32.2019 32.3805 32.6762 32.9797 33.4939 33.6230 34.4376 34.7590 35.1209 35.2802 35.6845 36.2634 36.3830 36.9371 37.4290 38.4793 40.2488 40.4172 42.5968 44.8079 45.5198 45.8894 46.0820 46.4229 46.6550 46.7064 46.9624 47.1541 47.2299 47.3969 47.7439 47.8144 48.0155 48.2585 48.6122 48.7735 48.8531 49.0236 49.1676 49.6582 49.9680 50.4686 51.5180 51.9288 52.4064 52.5315 53.6808 56.1620 62.4790 64.6669 64.7366 64.8195 65.4238 66.5915 67.1058 67.6071 70.5487 71.5057 72.0653 72.3418 73.1134 73.9284 76.1472 77.8775 79.0502 79.6839 82.9680 86.7498 88.6779 88.9380 270.4115 687.3653 688.3032 690.7998 694.2745 695.8757 698.1717 889.9915 890.5250 898.1648 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.702773 -0.405608 -0.401785 -0.433049 -0.766211 0.531928 0.526503 0.505456 0.487512 0.487668 -0.841235 0.537247 -0.899392 0.508075 0.537270 0.511227 -0.855898 0.486329 -0.841955 0.505323 -0.857204 0.487216 0.487810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2972 9.4056 9.4018 9.4330 8.7662 0.4681 0.4735 0.4945 0.5125 0.5123 8.8412 0.4628 8.8994 0.4919 0.4627 0.4888 8.8559 0.5137 8.8420 0.4947 8.8572 0.5128 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7028 -0.4056 -0.4018 -0.4330 -0.7662 0.5319 0.5265 0.5055 0.4875 0.4877 -0.8412 0.5372 -0.8994 0.5081 0.5373 0.5112 -0.8559 0.4863 -0.8420 0.5053 -0.8572 0.4872 0.4878 3.6558 0.9963 0.9934 0.9718 1.8795 0.7392 0.7132 0.7310 0.7472 0.7481 1.7820 0.7353 1.6962 0.7686 0.7232 0.7647 1.7256 0.7494 1.7614 0.7313 1.7241 0.7478 0.7434 3.6558 0.9963 0.9934 0.9718 1.8795 0.7392 0.7132 0.7310 0.7472 0.7481 1.7820 0.7353 1.6962 0.7686 0.7232 0.7647 1.7256 0.7494 1.7614 0.7313 1.7241 0.7478 0.7434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9579 0.9546 0.7785 0.8975 0.1526 0.2102 0.7334 0.5232 0.7105 0.7306 0.7479 0.7450 0.5761 0.4445 0.5531 0.5512 0.2138 0.2793 0.2128 0.7471 0.7307 0.7481 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007289033 -782.097951766134 -1.53309 4.44761 2.91452 4.55430 -4.91838 -0.36409 6.04644 -3.63535 2.41109 3.80005 9.65895 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1675,-.4341,-.6436;-.1001,-1.7749,-.3707;.1569,.3132,.5295;1.4961,-.3667,-1.2053;-.7759,.1495,-1.5781;-2.0236,.7476,-1.0366;2.9196,-2.8039,-.193;5.0321,-.7995,1.719;-1.7545,4.0031,-.574;-2.6229,-.4035,1.8389;3.3318,-1.9354,-.3236;2.6217,-1.3302,-.677;-2.8438,1.2159,-.6208;-2.5237,2.1322,-.2966;3.6788,-1.5655,.6472;-3.1161,.675,.2039;-1.9908,3.4741,.1973;-1.147,3.2825,.6242;4.1129,-1.0791,1.8165;4.1397,-1.7918,2.4668;-3.4653,-.1491,1.444;-3.8649,.446,2.0888;-.9528,-.4099,-2.3426; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.4896681694 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 2.129e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;11,19,15;13;17;21/E:(2,3,4);(1,2);;;/CRV:1.4;1.3,2.3,3.2;1.3;;/rA:23nB4FFFOHHHHHO3HO3HH2HOHO3HOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8s15;s19;s10;s21;s5;/rC:.1675,-.4341,-.6436;-.1001,-1.7749,-.3707;.1569,.3132,.5295;1.4961,-.3667,-1.2053;-.7759,.1495,-1.5781;-2.0236,.7476,-1.0366;2.9196,-2.8039,-.193;5.0321,-.7995,1.719;-1.7545,4.0031,-.574;-2.6229,-.4035,1.8389;3.3318,-1.9354,-.3236;2.6217,-1.3302,-.677;-2.8438,1.2159,-.6208;-2.5237,2.1322,-.2966;3.6788,-1.5655,.6472;-3.1161,.675,.2039;-1.9908,3.4741,.1973;-1.147,3.2825,.6242;4.1129,-1.0791,1.8165;4.1397,-1.7918,2.4668;-3.4653,-.1491,1.444;-3.8649,.446,2.0888;-.9528,-.4099,-2.3426; 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 1635 GEPOL Volume 1062.3849 GEPOL Surface-area 821.4322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15853699 646.48966817 -1428.64820516 -2359.66360668 931.01540152 -0.15563789 -1559.41249513 777.25395814 2.00631014 46.000017675742 46.000017675742 92.000035351485 -49.266134957547 -4.187097738211 -53.453232695758 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0156 -681.5365 -681.5062 -532.4524 -531.6808 -531.6583 -531.0644 -531.0536 -530.3999 -192.0713 -35.6755 -34.4637 -34.2528 -32.8000 -32.1639 -31.5641 -31.0234 -30.8561 -30.1418 -18.1883 -17.9485 -17.3952 -17.3612 -17.2286 -17.0937 -16.5683 -16.5584 -16.0311 -15.2793 -15.0756 -14.1202 -13.7535 -13.1915 -13.0166 -12.9121 -12.8295 -12.7061 -12.5834 -12.1934 -11.9542 -11.5881 -11.4908 -11.2345 -10.8934 -10.8096 -10.3134 3.0274 3.1526 3.8822 4.2315 4.5931 5.6220 5.8049 5.9305 6.3902 6.8326 7.4413 7.7283 8.8769 9.2173 9.6700 9.8723 10.2612 12.1932 12.7510 13.6654 14.9223 20.5633 21.2269 21.8992 22.1052 22.7475 23.0081 23.6031 23.8070 24.1551 24.4931 25.4850 25.7031 26.0820 26.1566 26.1826 27.0394 27.4204 27.9755 28.3824 28.8821 29.6032 29.9093 30.5179 31.0310 31.1667 31.3578 31.6101 31.7980 32.0480 32.2101 32.3717 32.6689 32.9741 33.4975 33.6177 34.4443 34.7449 35.1138 35.2862 35.6780 36.2550 36.3747 36.9376 37.4214 38.4794 40.2606 40.4170 42.6602 44.7954 45.5032 45.9077 46.0769 46.4193 46.6499 46.7045 46.9182 47.1480 47.2167 47.3901 47.7430 47.8135 48.0078 48.2533 48.6121 48.7580 48.8441 49.0039 49.1507 49.6605 49.9540 50.4511 51.4967 51.9316 52.4009 52.5310 53.6825 56.1493 62.4463 64.6854 64.7747 64.8371 65.3906 66.6067 67.0760 67.6038 70.5368 71.5801 72.0637 72.3713 73.0981 73.9490 76.2596 77.8458 78.9958 79.7466 82.9296 86.7142 88.6723 88.9131 270.3747 687.3600 688.3356 690.7960 694.2625 695.8852 698.1509 889.9679 890.5320 898.1486 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703856 -0.404568 -0.401146 -0.434496 -0.766545 0.531939 0.525995 0.505128 0.487431 0.487631 -0.841641 0.537016 -0.899106 0.508195 0.537133 0.511247 -0.855779 0.486307 -0.841163 0.505005 -0.857335 0.487071 0.487827 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2961 9.4046 9.4011 9.4345 8.7665 0.4681 0.4740 0.4949 0.5126 0.5124 8.8416 0.4630 8.8991 0.4918 0.4629 0.4888 8.8558 0.5137 8.8412 0.4950 8.8573 0.5129 0.5122 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7039 -0.4046 -0.4011 -0.4345 -0.7665 0.5319 0.5260 0.5051 0.4874 0.4876 -0.8416 0.5370 -0.8991 0.5082 0.5371 0.5112 -0.8558 0.4863 -0.8412 0.5050 -0.8573 0.4871 0.4878 3.6540 0.9979 0.9944 0.9695 1.8791 0.7393 0.7136 0.7311 0.7473 0.7481 1.7815 0.7353 1.6966 0.7685 0.7233 0.7648 1.7259 0.7494 1.7629 0.7314 1.7238 0.7479 0.7434 3.6540 0.9979 0.9944 0.9695 1.8791 0.7393 0.7136 0.7311 0.7473 0.7481 1.7815 0.7353 1.6966 0.7685 0.7233 0.7648 1.7259 0.7494 1.7629 0.7314 1.7238 0.7479 0.7434 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9595 0.9554 0.7746 0.8971 0.1539 0.2102 0.7333 0.5233 0.7111 0.7311 0.7480 0.7451 0.5750 0.4443 0.5529 0.5516 0.2139 0.2795 0.2125 0.7472 0.7312 0.7482 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007288586 -782.097946464125 -1.50456 4.41842 2.91385 4.60919 -4.94432 -0.33513 6.02714 -3.62477 2.40237 3.79134 9.63681 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1478,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5233,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.5427056664 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 2.127e-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 0.013 sec Total time needed 0.025 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1478,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5233,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; 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 1635 GEPOL Volume 1062.2388 GEPOL Surface-area 821.5667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15858395 646.54270567 -1428.70128962 -2359.76704826 931.06575864 -0.15556249 -1559.40697301 777.24838905 2.00631741 46.000018587555 46.000018587555 92.000037175110 -49.265532993142 -4.187060302249 -53.452593295392 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0207 -681.5346 -681.5042 -532.4699 -531.6565 -531.6549 -531.0636 -531.0521 -530.4018 -192.0709 -35.6786 -34.4658 -34.2527 -32.8081 -32.1629 -31.5304 -31.0207 -30.8535 -30.1459 -18.1935 -17.9560 -17.3954 -17.3616 -17.2290 -17.0727 -16.5700 -16.5541 -16.0338 -15.2809 -15.0768 -14.1112 -13.7523 -13.1881 -13.0170 -12.9111 -12.8290 -12.7090 -12.5835 -12.1947 -11.9538 -11.5863 -11.4751 -11.2366 -10.8919 -10.8074 -10.3149 3.0244 3.1494 3.8827 4.2273 4.5919 5.6200 5.7985 5.9301 6.3875 6.8345 7.4405 7.7289 8.8800 9.2236 9.6683 9.8706 10.2611 12.1976 12.7555 13.6676 14.9254 20.5887 21.2251 21.8969 22.0997 22.7498 23.0079 23.5946 23.8090 24.1562 24.4927 25.4888 25.7010 26.0775 26.1518 26.1809 27.0360 27.4146 27.9747 28.3839 28.8608 29.6061 29.9099 30.5164 31.0330 31.1700 31.3564 31.6058 31.7998 32.0488 32.2092 32.3767 32.6717 32.9746 33.4929 33.6188 34.4393 34.7470 35.1153 35.2840 35.6765 36.2584 36.3817 36.9343 37.4214 38.4854 40.2620 40.4124 42.6604 44.7982 45.5041 45.8984 46.0758 46.4209 46.6492 46.7064 46.9446 47.1518 47.2367 47.3948 47.7445 47.8152 48.0097 48.2574 48.6100 48.7617 48.8446 49.0099 49.1546 49.6599 49.9635 50.4522 51.5065 51.9298 52.4038 52.5290 53.6789 56.1518 62.4587 64.6764 64.7582 64.8263 65.3920 66.6022 67.0822 67.5959 70.5425 71.5429 72.0658 72.3635 73.0993 73.9475 76.2488 77.8554 79.0223 79.7377 82.9396 86.7216 88.6734 88.9196 270.3867 687.3628 688.3302 690.7925 694.2640 695.8821 698.1525 889.9733 890.5318 898.1520 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703432 -0.404574 -0.401126 -0.434254 -0.766353 0.531924 0.526389 0.504819 0.487423 0.487595 -0.841475 0.537374 -0.899028 0.508158 0.536812 0.511217 -0.855807 0.486328 -0.841289 0.504734 -0.857285 0.487088 0.487897 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2966 9.4046 9.4011 9.4343 8.7664 0.4681 0.4736 0.4952 0.5126 0.5124 8.8415 0.4626 8.8990 0.4918 0.4632 0.4888 8.8558 0.5137 8.8413 0.4953 8.8573 0.5129 0.5121 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7034 -0.4046 -0.4011 -0.4343 -0.7664 0.5319 0.5264 0.5048 0.4874 0.4876 -0.8415 0.5374 -0.8990 0.5082 0.5368 0.5112 -0.8558 0.4863 -0.8413 0.5047 -0.8573 0.4871 0.4879 3.6544 0.9978 0.9944 0.9698 1.8793 0.7393 0.7133 0.7315 0.7473 0.7482 1.7818 0.7349 1.6968 0.7686 0.7239 0.7648 1.7258 0.7493 1.7624 0.7317 1.7239 0.7479 0.7434 3.6544 0.9978 0.9944 0.9698 1.8793 0.7393 0.7133 0.7315 0.7473 0.7482 1.7818 0.7349 1.6968 0.7686 0.7239 0.7648 1.7258 0.7493 1.7624 0.7317 1.7239 0.7479 0.7434 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9594 0.9554 0.7748 0.8976 0.1542 0.2100 0.7333 0.5234 0.7107 0.7313 0.7480 0.7451 0.5744 0.4457 0.5529 0.5517 0.2138 0.2788 0.2125 0.7472 0.7314 0.7482 0 1 0 2 0 3 0 4 3 11 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007289836 -782.097963504190 -1.51138 4.41512 2.90374 4.62229 -4.96008 -0.33779 6.04646 -3.64099 2.40547 3.78578 9.62269 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 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1478,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5233,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 646.5427056664 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 2.127e-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 0.015 sec Total time needed 0.029 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1478,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5233,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; 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 1635 GEPOL Volume 1062.2388 GEPOL Surface-area 821.5667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.15860654 646.54270567 -1428.70131221 -2359.76794580 931.06663359 -0.15556217 -1559.40831193 777.24970539 2.00631573 46.000018586255 46.000018586255 92.000037172509 -49.265572625198 -4.187061700403 -53.452634325601 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0194 -681.5349 -681.5048 -532.4622 -531.6736 -531.6565 -531.0632 -531.0542 -530.3999 -192.0696 -35.6783 -34.4655 -34.2527 -32.8069 -32.1634 -31.5361 -31.0211 -30.8539 -30.1452 -18.1926 -17.9555 -17.3956 -17.3619 -17.2288 -17.0777 -16.5700 -16.5548 -16.0335 -15.2807 -15.0767 -14.1122 -13.7528 -13.1890 -13.0171 -12.9113 -12.8291 -12.7087 -12.5836 -12.1945 -11.9538 -11.5867 -11.4792 -11.2364 -10.8922 -10.8080 -10.3144 3.0238 3.1487 3.8825 4.2263 4.5919 5.6198 5.7960 5.9300 6.3879 6.8344 7.4406 7.7290 8.8800 9.2236 9.6681 9.8707 10.2612 12.1981 12.7562 13.6680 14.9259 20.5884 21.2250 21.8967 22.0999 22.7494 23.0065 23.5950 23.8089 24.1560 24.4929 25.4850 25.7011 26.0762 26.1511 26.1809 27.0356 27.4147 27.9744 28.3839 28.8599 29.6063 29.9095 30.5160 31.0327 31.1688 31.3557 31.6051 31.7991 32.0486 32.2074 32.3761 32.6714 32.9743 33.4931 33.6189 34.4393 34.7470 35.1152 35.2840 35.6765 36.2584 36.3814 36.9344 37.4214 38.4855 40.2622 40.4125 42.6604 44.7984 45.5049 45.8990 46.0761 46.4209 46.6489 46.7061 46.9413 47.1512 47.2328 47.3945 47.7441 47.8150 48.0096 48.2557 48.6091 48.7619 48.8446 49.0101 49.1547 49.6597 49.9636 50.4514 51.5068 51.9295 52.4037 52.5287 53.6789 56.1520 62.4594 64.6755 64.7560 64.8257 65.3922 66.6027 67.0829 67.5965 70.5430 71.5389 72.0659 72.3630 73.0993 73.9479 76.2493 77.8551 79.0222 79.7377 82.9403 86.7222 88.6739 88.9201 270.3879 687.3621 688.3217 690.7917 694.2652 695.8825 698.1515 889.9740 890.5315 898.1519 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.703460 -0.404594 -0.401142 -0.434253 -0.766325 0.531934 0.526360 0.504891 0.487422 0.487608 -0.841303 0.537346 -0.899057 0.508161 0.536824 0.511240 -0.855801 0.486325 -0.841579 0.504818 -0.857316 0.487094 0.487889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2965 9.4046 9.4011 9.4343 8.7663 0.4681 0.4736 0.4951 0.5126 0.5124 8.8413 0.4627 8.8991 0.4918 0.4632 0.4888 8.8558 0.5137 8.8416 0.4952 8.8573 0.5129 0.5121 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7035 -0.4046 -0.4011 -0.4343 -0.7663 0.5319 0.5264 0.5049 0.4874 0.4876 -0.8413 0.5373 -0.8991 0.5082 0.5368 0.5112 -0.8558 0.4863 -0.8416 0.5048 -0.8573 0.4871 0.4879 3.6544 0.9978 0.9943 0.9698 1.8793 0.7392 0.7133 0.7314 0.7473 0.7482 1.7820 0.7350 1.6968 0.7685 0.7239 0.7648 1.7258 0.7493 1.7620 0.7316 1.7238 0.7479 0.7434 3.6544 0.9978 0.9943 0.9698 1.8793 0.7392 0.7133 0.7314 0.7473 0.7482 1.7820 0.7350 1.6968 0.7685 0.7239 0.7648 1.7258 0.7493 1.7620 0.7316 1.7238 0.7479 0.7434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9594 0.9554 0.7747 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