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:-.3181,-.1415,-.7946;-.0162,-.9057,.3315;-1.0054,1.0169,-.4319;.8972,.2502,-1.4306;-1.0921,-.9878,-1.7046;-2.2125,-1.6023,-1.1759;2.2015,.8126,-.5605;1.9506,-1.0214,1.7916;3.0245,3.9813,.3268;-4.5997,-.1498,.9266;2.9655,1.0302,.0229;2.8405,1.9853,.411;-3.0826,-2.066,-.7553;-3.3966,-1.4849,.0474;2.9514,.3337,.7932;-2.82,-2.931,-.4048;2.696,3.338,.9698;3.2896,3.4181,1.7255;2.8546,-.688,1.854;3.4101,-1.4328,1.5913;-3.7928,-.6204,1.1695;-3.1192,.0676,1.2495;-1.356,-.5347,-2.5153; 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 653.4623789680 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.995e-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 0.016 sec Total time needed 0.022 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:-.3181,-.1415,-.7946;-.0162,-.9057,.3315;-1.0054,1.0169,-.4319;.8972,.2502,-1.4306;-1.0921,-.9878,-1.7046;-2.2125,-1.6023,-1.1759;2.2015,.8126,-.5605;1.9506,-1.0214,1.7916;3.0245,3.9813,.3268;-4.5997,-.1498,.9266;2.9655,1.0302,.0229;2.8405,1.9853,.411;-3.0826,-2.066,-.7553;-3.3966,-1.4849,.0474;2.9514,.3337,.7932;-2.82,-2.931,-.4048;2.696,3.338,.9698;3.2896,3.4181,1.7255;2.8546,-.688,1.854;3.4101,-1.4328,1.5913;-3.7928,-.6204,1.1695;-3.1192,.0676,1.2495;-1.356,-.5347,-2.5153; 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 1644 GEPOL Volume 1055.4371 GEPOL Surface-area 804.5464 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16264998 653.46237897 -1435.62502895 -2373.02126895 937.39624000 -0.14372033 -1559.39054254 777.22789256 2.00634918 46.000029685956 46.000029685956 92.000059371911 -49.261845300775 -4.186901094844 -53.448746395619 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 -682.0142 -681.6567 -681.5612 -532.0714 -532.0012 -531.2278 -531.2108 -531.2032 -530.6880 -192.1958 -35.7355 -34.5153 -34.3195 -32.4552 -32.4312 -31.1760 -31.1003 -30.9734 -30.4023 -18.0115 -17.6619 -17.6131 -17.5358 -17.3265 -16.7164 -16.7011 -16.6897 -16.1216 -15.3377 -15.1844 -13.9749 -13.8088 -13.2135 -13.0958 -12.9921 -12.8294 -12.6538 -12.4276 -12.2238 -12.0692 -11.6330 -11.4277 -11.1958 -11.0388 -10.9014 -10.5395 3.0109 3.2800 3.8286 4.2251 4.7152 5.5045 5.6343 5.8790 5.9700 7.4610 7.8686 8.1737 8.3750 9.4031 9.7688 9.8897 10.2424 12.4690 12.8520 13.0726 14.8446 20.5655 21.6708 21.8271 22.2770 22.5631 23.3459 23.6788 23.9988 24.2316 24.6536 25.0029 25.8324 25.9480 25.9755 26.3503 26.5941 27.4629 27.9924 28.1957 28.7951 29.4990 30.0041 30.5194 30.9975 31.4334 31.4812 31.6027 31.6556 32.0327 32.2797 32.4199 32.7837 33.0492 33.3044 33.8205 34.2530 34.9362 35.2356 35.6498 35.7706 36.0391 36.8780 37.5330 37.9890 38.9143 39.7997 40.7324 42.7330 44.7829 45.8667 45.9333 46.2878 46.3787 46.5814 46.7643 47.2157 47.3546 47.4827 47.6052 47.6786 47.6852 47.9566 48.2329 48.5556 48.6464 48.7489 48.8429 49.1331 49.7175 49.9639 50.6093 51.2643 51.8121 51.9671 52.6480 53.6680 56.3669 61.9728 64.6284 64.6508 64.9591 65.7952 66.5277 67.1426 68.3554 70.2428 71.8814 71.9361 72.2338 72.5942 73.2174 76.4414 77.6597 78.5971 79.9262 82.8597 87.0328 88.6603 89.0040 270.3333 687.5418 687.9047 691.1741 694.1273 697.1953 697.5090 890.2718 890.4350 898.5181 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 0.712991 -0.402507 -0.398651 -0.420723 -0.771706 0.543848 0.523624 0.485376 0.492174 0.492271 -0.884861 0.521679 -0.857336 0.521871 0.518822 0.517017 -0.853270 0.491740 -0.855752 0.491410 -0.855506 0.492654 0.494836 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 4.2870 9.4025 9.3987 9.4207 8.7717 0.4562 0.4764 0.5146 0.5078 0.5077 8.8849 0.4783 8.8573 0.4781 0.4812 0.4830 8.8533 0.5083 8.8558 0.5086 8.8555 0.5073 0.5052 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 0.7130 -0.4025 -0.3987 -0.4207 -0.7717 0.5438 0.5236 0.4854 0.4922 0.4923 -0.8849 0.5217 -0.8573 0.5219 0.5188 0.5170 -0.8533 0.4917 -0.8558 0.4914 -0.8555 0.4927 0.4948 3.6421 0.9942 1.0063 0.9885 1.8775 0.7184 0.7506 0.7593 0.7431 0.7431 1.7169 0.7515 1.7512 0.7492 0.7543 0.7222 1.7347 0.7434 1.7318 0.7438 1.7322 0.7460 0.7372 3.6421 0.9942 1.0063 0.9885 1.8775 0.7184 0.7506 0.7593 0.7431 0.7431 1.7169 0.7515 1.7512 0.7492 0.7543 0.7222 1.7347 0.7434 1.7318 0.7438 1.7322 0.7460 0.7372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9329 0.9659 0.8146 0.8540 0.1334 0.2552 0.7273 0.4574 0.6103 0.7337 0.7433 0.7434 0.5194 0.5223 0.2318 0.5187 0.7203 0.2297 0.2323 0.7436 0.7444 0.7367 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007427641 -782.100930971187 2.13905 -1.74520 0.39384 0.78446 -0.45439 0.33007 6.41078 -5.26521 1.14557 1.25555 3.19135 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; 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 653.5785427362 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.994e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; 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 1642 GEPOL Volume 1055.2384 GEPOL Surface-area 804.4429 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16267677 653.57854274 -1435.74121951 -2373.24365780 937.50243829 -0.14377808 -1559.39906333 777.23638656 2.00633821 46.000028899203 46.000028899203 92.000057798406 -49.262871029123 -4.187015393926 -53.449886423049 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 -682.0175 -681.6573 -681.5616 -532.0674 -531.9973 -531.2262 -531.2110 -531.2044 -530.6864 -192.1919 -35.7423 -34.5191 -34.3216 -32.4547 -32.4321 -31.1830 -31.1054 -30.9792 -30.4028 -18.0084 -17.6587 -17.6164 -17.5355 -17.3247 -16.7164 -16.6998 -16.6920 -16.1246 -15.3409 -15.1889 -13.9788 -13.8125 -13.2150 -13.0992 -12.9975 -12.8330 -12.6550 -12.4338 -12.2240 -12.0706 -11.6320 -11.4292 -11.1968 -11.0398 -10.9023 -10.5395 3.0127 3.2822 3.8327 4.2270 4.7166 5.5085 5.6346 5.8817 5.9749 7.4579 7.8720 8.1769 8.3883 9.4055 9.7723 9.8907 10.2466 12.4735 12.8520 13.0776 14.8623 20.5557 21.6666 21.8317 22.2716 22.5679 23.3458 23.6757 23.9984 24.2357 24.6504 25.0109 25.8395 25.9599 25.9796 26.3628 26.6004 27.4628 27.9997 28.1924 28.8097 29.4973 30.0032 30.5105 31.0059 31.4314 31.4835 31.6019 31.6593 32.0301 32.2844 32.4196 32.7779 33.0478 33.2944 33.8219 34.2453 34.9432 35.2387 35.6517 35.7750 36.0428 36.8868 37.5500 37.9963 38.9275 39.7885 40.7496 42.7387 44.7755 45.8900 45.9636 46.2900 46.3817 46.5937 46.7677 47.2107 47.3429 47.4809 47.6056 47.6762 47.6856 47.9589 48.2373 48.5539 48.6428 48.7412 48.8815 49.1291 49.7137 49.9578 50.6088 51.2625 51.8144 51.9688 52.6540 53.6693 56.3802 61.9960 64.6381 64.6602 64.9708 65.8008 66.5121 67.1570 68.3751 70.2531 71.9046 71.9462 72.2410 72.5867 73.2176 76.4437 77.6670 78.5938 79.9479 82.8690 87.0266 88.6980 89.0179 270.3537 687.5499 687.9084 691.1803 694.1327 697.2041 697.5170 890.2852 890.4487 898.5237 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 0.712123 -0.401849 -0.398223 -0.420771 -0.771783 0.543966 0.523583 0.485363 0.491964 0.492279 -0.884636 0.521476 -0.857429 0.521886 0.518762 0.516957 -0.853081 0.491816 -0.855870 0.491355 -0.855410 0.492574 0.494947 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 4.2879 9.4018 9.3982 9.4208 8.7718 0.4560 0.4764 0.5146 0.5080 0.5077 8.8846 0.4785 8.8574 0.4781 0.4812 0.4830 8.8531 0.5082 8.8559 0.5086 8.8554 0.5074 0.5051 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 0.7121 -0.4018 -0.3982 -0.4208 -0.7718 0.5440 0.5236 0.4854 0.4920 0.4923 -0.8846 0.5215 -0.8574 0.5219 0.5188 0.5170 -0.8531 0.4918 -0.8559 0.4914 -0.8554 0.4926 0.4949 3.6432 0.9950 1.0067 0.9884 1.8774 0.7182 0.7506 0.7594 0.7432 0.7431 1.7173 0.7517 1.7511 0.7492 0.7543 0.7222 1.7350 0.7433 1.7316 0.7439 1.7323 0.7460 0.7371 3.6432 0.9950 1.0067 0.9884 1.8774 0.7182 0.7506 0.7594 0.7432 0.7431 1.7173 0.7517 1.7511 0.7492 0.7543 0.7222 1.7350 0.7433 1.7316 0.7439 1.7323 0.7460 0.7371 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9337 0.9665 0.8142 0.8541 0.1336 0.2551 0.7271 0.4574 0.6102 0.7336 0.7435 0.7434 0.5196 0.5227 0.2319 0.5187 0.7203 0.2297 0.2321 0.7436 0.7445 0.7368 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007429405 -782.100934896532 2.11368 -1.72726 0.38642 0.78990 -0.46244 0.32747 6.37592 -5.23970 1.13622 1.24401 3.16201 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; 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 653.5785427362 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.994e-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 0.010 sec Total time needed 0.015 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:-.3159,-.1424,-.7908;-.0121,-.9072,.3334;-1.0005,1.0152,-.4235;.8984,.2504,-1.4278;-1.0922,-.9855,-1.7019;-2.2117,-1.6021,-1.1751;2.2024,.8134,-.5602;1.9525,-1.0196,1.791;3.0213,3.9763,.3237;-4.6009,-.1468,.9228;2.9686,1.0305,.0214;2.8411,1.9851,.4101;-3.0831,-2.065,-.7565;-3.3976,-1.4842,.0464;2.9533,.3346,.792;-2.8238,-2.9313,-.4077;2.6903,3.3378,.9674;3.2856,3.4191,1.7227;2.8574,-.6882,1.852;3.4099,-1.4356,1.5919;-3.7968,-.6209,1.1683;-3.1219,.0648,1.2501;-1.3542,-.5307,-2.5124; 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 1642 GEPOL Volume 1055.2384 GEPOL Surface-area 804.4429 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16266459 653.57854274 -1435.74120733 -2373.24285523 937.50164790 -0.14377828 -1559.39824096 777.23557637 2.00633925 46.000028898741 46.000028898741 92.000057797482 -49.262849341686 -4.187014607959 -53.449863949645 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 -682.0159 -681.6554 -681.5602 -532.0674 -531.9999 -531.2250 -531.2087 -531.2022 -530.6861 -192.1905 -35.7415 -34.5183 -34.3209 -32.4545 -32.4326 -31.1818 -31.1047 -30.9782 -30.4026 -18.0084 -17.6588 -17.6162 -17.5356 -17.3245 -16.7159 -16.6988 -16.6909 -16.1242 -15.3403 -15.1883 -13.9786 -13.8125 -13.2145 -13.0986 -12.9969 -12.8325 -12.6548 -12.4341 -12.2236 -12.0701 -11.6314 -11.4288 -11.1960 -11.0394 -10.9015 -10.5394 3.0130 3.2826 3.8333 4.2273 4.7169 5.5088 5.6347 5.8820 5.9753 7.4582 7.8723 8.1772 8.3886 9.4057 9.7723 9.8907 10.2467 12.4740 12.8525 13.0782 14.8631 20.5558 21.6667 21.8319 22.2719 22.5682 23.3460 23.6760 23.9985 24.2359 24.6506 25.0112 25.8400 25.9608 25.9800 26.3634 26.6008 27.4633 28.0000 28.1926 28.8100 29.4974 30.0035 30.5110 31.0064 31.4318 31.4838 31.6024 31.6598 32.0305 32.2850 32.4198 32.7780 33.0480 33.2946 33.8223 34.2455 34.9434 35.2389 35.6519 35.7751 36.0431 36.8869 37.5503 37.9965 38.9278 39.7887 40.7499 42.7390 44.7758 45.8900 45.9638 46.2897 46.3817 46.5939 46.7681 47.2112 47.3436 47.4815 47.6059 47.6769 47.6862 47.9592 48.2375 48.5546 48.6433 48.7415 48.8819 49.1294 49.7136 49.9578 50.6090 51.2628 51.8148 51.9689 52.6543 53.6698 56.3805 61.9966 64.6387 64.6607 64.9716 65.8013 66.5125 67.1576 68.3754 70.2535 71.9054 71.9468 72.2414 72.5867 73.2179 76.4439 77.6668 78.5937 79.9479 82.8695 87.0272 88.6988 89.0186 270.3548 687.5510 687.9091 691.1823 694.1331 697.2033 697.5164 890.2867 890.4500 898.5251 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 0.712134 -0.401840 -0.398219 -0.420769 -0.771795 0.543961 0.523589 0.485347 0.491976 0.492263 -0.884678 0.521477 -0.857435 0.521880 0.518765 0.516965 -0.853043 0.491783 -0.855841 0.491344 -0.855392 0.492579 0.494948 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 4.2879 9.4018 9.3982 9.4208 8.7718 0.4560 0.4764 0.5147 0.5080 0.5077 8.8847 0.4785 8.8574 0.4781 0.4812 0.4830 8.8530 0.5082 8.8558 0.5087 8.8554 0.5074 0.5051 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 0.7121 -0.4018 -0.3982 -0.4208 -0.7718 0.5440 0.5236 0.4853 0.4920 0.4923 -0.8847 0.5215 -0.8574 0.5219 0.5188 0.5170 -0.8530 0.4918 -0.8558 0.4913 -0.8554 0.4926 0.4949 3.6432 0.9951 1.0067 0.9884 1.8773 0.7182 0.7506 0.7594 0.7432 0.7431 1.7173 0.7517 1.7511 0.7492 0.7543 0.7222 1.7351 0.7433 1.7316 0.7439 1.7324 0.7460 0.7371 3.6432 0.9951 1.0067 0.9884 1.8773 0.7182 0.7506 0.7594 0.7432 0.7431 1.7173 0.7517 1.7511 0.7492 0.7543 0.7222 1.7351 0.7433 1.7316 0.7439 1.7324 0.7460 0.7371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9337 0.9665 0.8142 0.8541 0.1336 0.2551 0.7271 0.4574 0.6102 0.7336 0.7435 0.7434 0.5195 0.5226 0.2320 0.5186 0.7203 0.2297 0.2321 0.7436 0.7445 0.7368 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007429405 -782.100922721316 2.11368 -1.72722 0.38646 0.78990 -0.46232 0.32758 6.37592 -5.23973 1.13619 1.24402 3.16204