Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3022,-1.047,1.4958;.0905,-.8936,.1214;-.6879,-1.9257,2.0163;1.5535,-1.6461,1.6995;.2143,.2692,2.1029;.3062,.2435,3.0604;-1.2417,1.2591,1.478;.1122,.5265,-2.6484;-1.847,1.8193,.9526;-.8381,2.4657,.0246;-2.7599,-2.3808,-.0389;-2.2151,-2.866,-.6684;-2.2806,1.2,.3249;-2.1842,-2.2767,.7317;-.6062,1.1964,-2.5283;-1.3594,.7219,-2.1254;3.1985,.0567,-.8922;4.1231,.1357,-1.1534;3.1694,-.7012,-.2888;-2.772,.1504,-1.0385;-2.7888,-.7773,-.7071;-3.6637,.3318,-1.3531;1.9325,1.9753,.6763;2.4458,1.3574,.1182;1.4422,1.4007,1.2982;-.0974,2.7505,-.6374;.7766,2.475,-.1647;-.2349,2.1127,-1.4569;1.3555,-.6305,-2.8665;2.0573,-.376,-2.2287;.9428,-1.4151,-2.4621; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.8371784058 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 2.093e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3022,-1.047,1.4958;.0905,-.8936,.1214;-.6879,-1.9257,2.0163;1.5535,-1.6461,1.6995;.2143,.2692,2.1029;.3062,.2435,3.0604;-1.2417,1.2591,1.478;.1122,.5265,-2.6484;-1.847,1.8193,.9526;-.8381,2.4657,.0246;-2.7599,-2.3808,-.0389;-2.2151,-2.866,-.6684;-2.2806,1.2,.3249;-2.1842,-2.2767,.7317;-.6062,1.1964,-2.5283;-1.3594,.7219,-2.1254;3.1985,.0567,-.8922;4.1231,.1357,-1.1534;3.1694,-.7012,-.2888;-2.772,.1504,-1.0385;-2.7888,-.7773,-.7071;-3.6637,.3318,-1.3531;1.9325,1.9753,.6763;2.4458,1.3574,.1182;1.4422,1.4007,1.2982;-.0974,2.7505,-.6374;.7766,2.475,-.1647;-.2349,2.1127,-1.4569;1.3555,-.6305,-2.8665;2.0573,-.376,-2.2287;.9428,-1.4151,-2.4621; 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 2184 GEPOL Volume 1377.9561 GEPOL Surface-area 1010.0372 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -1010.60995072 1100.83717841 -2111.44712913 -3594.67637191 1483.22924278 -0.07796010 -2014.84746142 1004.23751070 2.00634555 61.000175049518 61.000175049518 122.000350099036 -64.250128996819 -5.531956978323 -69.782085975142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3937 -681.2615 -681.2351 -531.2881 -530.9587 -530.4782 -530.3956 -530.3293 -530.2972 -530.2790 -530.2698 -530.0602 -191.6669 -35.2616 -33.9694 -33.9203 -31.7846 -30.8730 -30.5920 -30.3863 -30.2892 -30.1638 -30.0172 -29.8140 -29.6401 -17.0425 -17.0325 -16.6768 -16.4904 -16.2304 -16.1945 -16.1339 -16.0927 -16.0141 -15.8984 -15.6227 -14.9170 -14.7414 -13.5290 -13.2932 -13.1524 -12.9901 -12.7721 -12.6951 -12.4370 -12.4285 -12.2724 -12.0442 -11.8619 -11.7088 -11.6286 -11.2223 -10.8823 -10.6277 -10.3337 -10.3097 -10.2653 -10.1924 -10.1716 -10.0727 -9.8810 2.7119 3.4543 4.1211 4.4764 4.7461 5.5030 5.8657 6.2081 6.5939 6.7006 7.6132 7.7615 7.9540 8.3838 8.5701 8.9348 9.2892 9.4070 9.5831 10.0212 10.2727 11.0692 12.8615 13.3168 13.8831 15.4127 20.3120 21.4070 22.8332 23.1589 23.2291 23.5213 23.7210 24.1729 24.4094 24.5771 24.8793 25.1917 25.3534 25.7345 26.0407 26.2132 26.4566 26.7585 27.0052 27.4114 27.8104 28.0852 28.5732 28.6206 29.2220 29.4711 29.6551 30.0855 30.2558 30.5655 31.0699 31.2985 31.3937 31.7012 31.9265 32.1176 32.4300 32.6447 32.8584 33.1488 33.4756 33.6023 33.7428 34.4556 34.6039 34.7381 35.0313 35.6251 35.6865 36.1542 36.5444 36.8575 37.2304 37.5327 37.7490 38.0466 38.6916 39.0502 40.1905 40.5021 40.9201 42.0589 45.5492 46.3213 46.7212 46.9722 47.0124 47.2727 47.4900 47.7896 47.8044 47.9970 48.0575 48.1999 48.2149 48.2765 48.3540 48.3976 48.4518 48.5515 48.5574 48.6875 48.7924 48.9225 49.1196 49.3456 49.4017 49.5046 49.5863 49.7084 50.0017 51.0895 51.2645 51.8538 52.3993 52.9978 53.0909 53.5410 53.8004 54.2563 54.7801 55.4726 56.4837 57.3499 63.2292 64.6394 66.3768 66.5713 67.0146 67.5585 67.9126 68.7444 69.4319 69.7610 70.5810 71.7391 72.6570 72.9753 73.1836 73.6912 73.7237 74.3881 74.6731 74.7997 75.3505 77.9148 78.6694 84.6029 87.5286 89.2130 89.2385 270.6760 687.4231 688.0707 690.8727 693.2489 694.3919 694.7663 695.5659 696.3382 698.6267 890.7286 891.3080 899.3573 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.682732 -0.418980 -0.425855 -0.411370 -0.762945 0.476033 0.477530 0.469387 -0.931084 0.491499 -0.887921 0.468800 0.467616 0.472022 -0.937998 0.466110 -0.849137 0.486432 0.483396 -0.894734 0.473093 0.470840 -0.930114 0.470459 0.479205 -0.907733 0.498231 0.500937 -0.903806 0.466743 0.460612 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3173 9.4190 9.4259 9.4114 8.7629 0.5240 0.5225 0.5306 8.9311 0.5085 8.8879 0.5312 0.5324 0.5280 8.9380 0.5339 8.8491 0.5136 0.5166 8.8947 0.5269 0.5292 8.9301 0.5295 0.5208 8.9077 0.5018 0.4991 8.9038 0.5333 0.5394 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6827 -0.4190 -0.4259 -0.4114 -0.7629 0.4760 0.4775 0.4694 -0.9311 0.4915 -0.8879 0.4688 0.4676 0.4720 -0.9380 0.4661 -0.8491 0.4864 0.4834 -0.8947 0.4731 0.4708 -0.9301 0.4705 0.4792 -0.9077 0.4982 0.5009 -0.9038 0.4667 0.4606 3.6931 0.9739 0.9789 0.9876 1.8901 0.7542 0.7914 0.8092 1.6409 0.7869 1.6678 0.7651 0.8052 0.7889 1.6258 0.8036 1.7571 0.7484 0.7549 1.6947 0.8010 0.7627 1.6425 0.7998 0.7903 1.6731 0.7805 0.7739 1.6485 0.8022 0.7755 3.6931 0.9739 0.9789 0.9876 1.8901 0.7542 0.7914 0.8092 1.6409 0.7869 1.6678 0.7651 0.8052 0.7889 1.6258 0.8036 1.7571 0.7484 0.7549 1.6947 0.8010 0.7627 1.6425 0.7998 0.7903 1.6731 0.7805 0.7739 1.6485 0.8022 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9125 0.8695 0.9435 0.8731 0.7459 0.1119 0.1163 0.6743 0.6380 0.1692 0.2425 0.6654 0.5453 0.7658 0.7111 0.1564 0.1374 0.6822 0.2555 0.1170 0.7468 0.7388 0.1230 0.1216 0.6410 0.7615 0.6758 0.6681 0.2376 0.5426 0.5178 0.6796 0.7684 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013465457 -1010.514077275942 -2.35304 3.40939 1.05634 10.87385 -11.71280 -0.83895 -13.19303 12.32868 -0.86436 1.60213 4.07228 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3016,-1.0498,1.5003;.0951,-.9029,.125;-.6917,-1.9231,2.0207;1.5505,-1.653,1.7125;.2166,.2686,2.1019;.3071,.2478,3.0602;-1.2434,1.2538,1.4778;.1084,.5239,-2.6457;-1.8454,1.8196,.9553;-.8393,2.4619,.0213;-2.7605,-2.3792,-.0418;-2.222,-2.8677,-.6736;-2.2816,1.205,.3247;-2.1805,-2.2775,.7248;-.6075,1.1961,-2.5282;-1.3629,.7216,-2.129;3.1955,.0554,-.8922;4.1184,.1506,-1.1534;3.1822,-.7022,-.2946;-2.7717,.1522,-1.0372;-2.7892,-.7755,-.7067;-3.6629,.3339,-1.352;1.9364,1.9795,.6771;2.4507,1.3608,.1208;1.448,1.4036,1.2989;-.0946,2.7483,-.6352;.7781,2.4572,-.1696;-.2409,2.1291,-1.4682;1.3519,-.631,-2.861;2.0469,-.3789,-2.2209;.9518,-1.4163,-2.4699; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.6191358485 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 2.098e-02 Time for diagonalization 0.021 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 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3016,-1.0498,1.5003;.0951,-.9029,.125;-.6917,-1.9231,2.0207;1.5505,-1.653,1.7125;.2166,.2686,2.1019;.3071,.2478,3.0602;-1.2434,1.2538,1.4778;.1084,.5239,-2.6457;-1.8454,1.8196,.9553;-.8393,2.4619,.0213;-2.7605,-2.3792,-.0418;-2.222,-2.8677,-.6736;-2.2816,1.205,.3247;-2.1805,-2.2775,.7248;-.6075,1.1961,-2.5282;-1.3629,.7216,-2.129;3.1955,.0554,-.8922;4.1184,.1506,-1.1534;3.1822,-.7022,-.2946;-2.7717,.1522,-1.0372;-2.7892,-.7755,-.7067;-3.6629,.3339,-1.352;1.9364,1.9795,.6771;2.4507,1.3608,.1208;1.448,1.4036,1.2989;-.0946,2.7483,-.6352;.7781,2.4572,-.1696;-.2409,2.1291,-1.4682;1.3519,-.631,-2.861;2.0469,-.3789,-2.2209;.9518,-1.4163,-2.4699; 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 2180 GEPOL Volume 1377.6536 GEPOL Surface-area 1010.7037 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60997953 1100.61913585 -2111.22911538 -3594.25767135 1483.02855597 -0.07809948 -2014.89181232 1004.28183279 2.00630117 61.000196641837 61.000196641837 122.000393283674 -64.255960675836 -5.532366032550 -69.788326708386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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-16.1339 -16.0977 -16.0147 -15.9737 -15.6227 -14.9114 -14.7406 -13.5322 -13.3151 -13.1472 -12.9903 -12.7710 -12.7051 -12.4436 -12.4244 -12.2758 -12.0559 -11.8623 -11.7049 -11.6273 -11.2154 -10.8767 -10.6366 -10.3357 -10.3089 -10.2729 -10.1916 -10.1692 -10.0912 -9.8767 2.7290 3.4616 4.1366 4.4807 4.7894 5.5134 5.8806 6.2108 6.6063 6.7057 7.6205 7.7936 7.9559 8.4029 8.5721 8.9256 9.2930 9.4204 9.5922 10.0387 10.2845 11.0576 12.8769 13.3329 13.8836 15.4270 20.3122 21.4002 22.8347 23.1306 23.2673 23.5196 23.7171 24.1743 24.4073 24.5897 24.8902 25.2069 25.3700 25.7106 26.0632 26.2284 26.4717 26.7947 27.0019 27.4760 27.8034 28.0907 28.5738 28.6350 29.2255 29.4896 29.6545 30.0931 30.2811 30.5925 31.0919 31.3077 31.4022 31.6958 31.9382 32.1200 32.4339 32.6365 32.8614 33.1449 33.4724 33.5977 33.7355 34.4433 34.6099 34.7354 35.0280 35.6058 35.6782 36.1585 36.5043 36.8557 37.2430 37.5651 37.7502 37.9838 38.6994 39.0174 40.2494 40.4801 40.8833 42.0761 45.5596 46.3476 46.7234 46.9862 47.0155 47.2874 47.4745 47.7857 47.8000 47.9817 48.0437 48.1841 48.2075 48.2676 48.3443 48.4038 48.4398 48.5455 48.5560 48.6452 48.7885 48.9211 49.1108 49.3459 49.4086 49.4961 49.5901 49.6996 50.0103 51.0897 51.2939 51.8523 52.3872 53.0073 53.1128 53.5414 53.8111 54.2408 54.7788 55.4730 56.4994 57.3315 63.2608 64.7250 66.3999 66.6034 67.0240 67.7983 67.9426 68.7706 69.4181 69.7523 70.5848 71.7639 72.7379 73.0017 73.1948 73.6961 73.9577 74.3990 74.6401 74.8305 75.4075 77.9574 78.6688 84.6214 87.5232 89.2304 89.2536 270.6981 687.4533 688.0892 690.8988 693.2702 694.4105 694.7501 695.5628 696.3427 698.6043 890.7440 891.3135 899.3538 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.681622 -0.418559 -0.425305 -0.412229 -0.762657 0.475943 0.477558 0.469635 -0.931061 0.491476 -0.887952 0.468835 0.467572 0.472055 -0.938395 0.466017 -0.848956 0.486299 0.483442 -0.894730 0.473162 0.470784 -0.929261 0.470617 0.479038 -0.908116 0.497846 0.501688 -0.904392 0.467064 0.460959 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3184 9.4186 9.4253 9.4122 8.7627 0.5241 0.5224 0.5304 8.9311 0.5085 8.8880 0.5312 0.5324 0.5279 8.9384 0.5340 8.8490 0.5137 0.5166 8.8947 0.5268 0.5292 8.9293 0.5294 0.5210 8.9081 0.5022 0.4983 8.9044 0.5329 0.5390 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6816 -0.4186 -0.4253 -0.4122 -0.7627 0.4759 0.4776 0.4696 -0.9311 0.4915 -0.8880 0.4688 0.4676 0.4721 -0.9384 0.4660 -0.8490 0.4863 0.4834 -0.8947 0.4732 0.4708 -0.9293 0.4706 0.4790 -0.9081 0.4978 0.5017 -0.9044 0.4671 0.4610 3.6948 0.9744 0.9794 0.9862 1.8902 0.7543 0.7914 0.8089 1.6410 0.7871 1.6678 0.7651 0.8052 0.7889 1.6255 0.8037 1.7572 0.7485 0.7544 1.6947 0.8009 0.7627 1.6437 0.7996 0.7903 1.6724 0.7807 0.7733 1.6479 0.8022 0.7749 3.6948 0.9744 0.9794 0.9862 1.8902 0.7543 0.7914 0.8089 1.6410 0.7871 1.6678 0.7651 0.8052 0.7889 1.6255 0.8037 1.7572 0.7485 0.7544 1.6947 0.8009 0.7627 1.6437 0.7996 0.7903 1.6724 0.7807 0.7733 1.6479 0.8022 0.7749 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9136 0.8703 0.9431 0.8737 0.7460 0.1119 0.1157 0.6744 0.6382 0.1685 0.2426 0.6655 0.5451 0.7658 0.7111 0.1565 0.1374 0.6822 0.2545 0.1171 0.7471 0.7394 0.1228 0.1213 0.6409 0.7616 0.6758 0.6690 0.2387 0.5414 0.5185 0.6800 0.7685 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013451078 -1010.514312632815 -2.35026 3.40358 1.05331 10.91446 -11.74078 -0.82632 -13.28036 12.36192 -0.91844 1.62352 4.12666 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3006,-1.0523,1.5068;.1018,-.9126,.13;-.6979,-1.9184,2.0262;1.5464,-1.6599,1.7298;.2183,.2692,2.1009;.307,.2543,3.0597;-1.2444,1.2552,1.4782;.1002,.5215,-2.6521;-1.847,1.8196,.9553;-.8367,2.4609,.0246;-2.7612,-2.3775,-.0468;-2.2292,-2.8697,-.6808;-2.2818,1.2033,.3256;-2.1771,-2.2785,.7165;-.6102,1.1986,-2.5324;-1.3674,.7257,-2.1346;3.194,.0542,-.8931;4.1148,.1682,-1.1552;3.198,-.7037,-.2989;-2.7716,.1543,-1.0382;-2.7886,-.7738,-.7091;-3.6633,.3363,-1.351;1.9403,1.9817,.6741;2.4505,1.3613,.1161;1.4555,1.4055,1.2983;-.0946,2.7421,-.6364;.7807,2.4723,-.1627;-.2331,2.1059,-1.4567;1.3471,-.6315,-2.858;2.037,-.3795,-2.2158;.9572,-1.4213,-2.4782; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1100.1660707418 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 2.098e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.058 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3006,-1.0523,1.5068;.1018,-.9126,.13;-.6979,-1.9184,2.0262;1.5464,-1.6599,1.7298;.2183,.2692,2.1009;.307,.2543,3.0597;-1.2444,1.2552,1.4782;.1002,.5215,-2.6521;-1.847,1.8196,.9553;-.8367,2.4609,.0246;-2.7612,-2.3775,-.0468;-2.2292,-2.8697,-.6808;-2.2818,1.2033,.3256;-2.1771,-2.2785,.7165;-.6102,1.1986,-2.5324;-1.3674,.7257,-2.1346;3.194,.0542,-.8931;4.1148,.1682,-1.1552;3.198,-.7037,-.2989;-2.7716,.1543,-1.0382;-2.7886,-.7738,-.7091;-3.6633,.3363,-1.351;1.9403,1.9817,.6741;2.4505,1.3613,.1161;1.4555,1.4055,1.2983;-.0946,2.7421,-.6364;.7807,2.4723,-.1627;-.2331,2.1059,-1.4567;1.3471,-.6315,-2.858;2.037,-.3795,-2.2158;.9572,-1.4213,-2.4782; 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 2178 GEPOL Volume 1377.7850 GEPOL Surface-area 1012.5438 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.60981370 1100.16607074 -2110.77588444 -3593.36502745 1482.58914300 -0.07835995 -2014.91045366 1004.30063996 2.00628216 61.000188502393 61.000188502393 122.000377004786 -64.258763504029 -5.532551768464 -69.791315272493 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3856 -681.2575 -681.2043 -531.2762 -530.9413 -530.4761 -530.3923 -530.3365 -530.2951 -530.2749 -530.2193 -530.0513 -191.6472 -35.2556 -33.9706 -33.8966 -31.7811 -30.9114 -30.6039 -30.4299 -30.2966 -30.1798 -30.0631 -29.8492 -29.6354 -17.0557 -17.0261 -16.6818 -16.4972 -16.2226 -16.1968 -16.1354 -16.0995 -16.0151 -16.0036 -15.6216 -14.9059 -14.7382 -13.5301 -13.3235 -13.1443 -12.9873 -12.7706 -12.7099 -12.4424 -12.4191 -12.2809 -12.0527 -11.8631 -11.7016 -11.6253 -11.2090 -10.8702 -10.6391 -10.3387 -10.3104 -10.2692 -10.1929 -10.1749 -10.0890 -9.8712 2.7385 3.4635 4.1417 4.4842 4.8115 5.5212 5.8852 6.2117 6.6148 6.7079 7.6251 7.8091 7.9501 8.4015 8.5810 8.9244 9.2933 9.4311 9.5997 10.0401 10.2953 11.0703 12.8893 13.3486 13.8773 15.4369 20.3031 21.4122 22.8517 23.1599 23.2271 23.5319 23.7293 24.1810 24.4101 24.5944 24.8921 25.2094 25.3840 25.7294 26.0801 26.2419 26.4796 26.8290 27.0079 27.4818 27.8177 28.0885 28.5812 28.6408 29.2222 29.4870 29.6702 30.1038 30.2972 30.6205 31.1108 31.3194 31.4020 31.6838 31.9604 32.1211 32.4344 32.6269 32.8585 33.1401 33.4487 33.5954 33.7399 34.4372 34.6107 34.7223 35.0169 35.5719 35.6590 36.1523 36.4658 36.8668 37.1912 37.5555 37.7494 38.0356 38.6818 38.9620 40.2052 40.4717 40.9379 42.0597 45.5683 46.3569 46.7419 46.9811 47.0234 47.2703 47.4976 47.7809 47.8088 47.9786 48.0420 48.1665 48.2046 48.2577 48.3426 48.3995 48.4336 48.5406 48.5514 48.6326 48.7906 48.9117 49.0847 49.3670 49.4233 49.4973 49.6251 49.7164 50.0178 51.0909 51.2323 51.8584 52.4040 53.0107 53.1184 53.5659 53.8135 54.2437 54.7740 55.4729 56.5034 57.3267 63.2872 64.7577 66.4114 66.6241 67.0377 67.8208 68.0540 68.7803 69.3841 69.7401 70.6147 71.7790 72.7682 73.0092 73.2291 73.7264 74.0726 74.3923 74.6273 74.8599 75.4313 77.9814 78.7049 84.6407 87.5155 89.2228 89.2823 270.7159 687.4699 688.0917 690.9204 693.3009 694.4011 694.7721 695.5767 696.3240 698.6385 890.7586 891.3053 899.3444 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.680779 -0.418303 -0.424792 -0.413240 -0.762325 0.475781 0.477323 0.469886 -0.931015 0.491466 -0.887901 0.468877 0.467533 0.472035 -0.937854 0.466099 -0.848508 0.486164 0.483532 -0.894725 0.473236 0.470781 -0.929272 0.470627 0.478665 -0.908264 0.498437 0.501062 -0.903848 0.466911 0.460854 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3192 9.4183 9.4248 9.4132 8.7623 0.5242 0.5227 0.5301 8.9310 0.5085 8.8879 0.5311 0.5325 0.5280 8.9379 0.5339 8.8485 0.5138 0.5165 8.8947 0.5268 0.5292 8.9293 0.5294 0.5213 8.9083 0.5016 0.4989 8.9038 0.5331 0.5391 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6808 -0.4183 -0.4248 -0.4132 -0.7623 0.4758 0.4773 0.4699 -0.9310 0.4915 -0.8879 0.4689 0.4675 0.4720 -0.9379 0.4661 -0.8485 0.4862 0.4835 -0.8947 0.4732 0.4708 -0.9293 0.4706 0.4787 -0.9083 0.4984 0.5011 -0.9038 0.4669 0.4609 3.6960 0.9747 0.9799 0.9847 1.8904 0.7544 0.7916 0.8085 1.6409 0.7871 1.6678 0.7650 0.8053 0.7889 1.6264 0.8035 1.7577 0.7486 0.7539 1.6948 0.8009 0.7627 1.6438 0.7996 0.7905 1.6718 0.7803 0.7738 1.6484 0.8024 0.7747 3.6960 0.9747 0.9799 0.9847 1.8904 0.7544 0.7916 0.8085 1.6409 0.7871 1.6678 0.7650 0.8053 0.7889 1.6264 0.8035 1.7577 0.7486 0.7539 1.6948 0.8009 0.7627 1.6438 0.7996 0.7905 1.6718 0.7803 0.7738 1.6484 0.8024 0.7747 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9144 0.8711 0.9426 0.8747 0.7461 0.1118 0.1150 0.6747 0.6386 0.1680 0.2424 0.6654 0.5455 0.7659 0.7112 0.1566 0.1376 0.6824 0.2557 0.1171 0.7473 0.7401 0.1232 0.1208 0.6408 0.7616 0.6755 0.6699 0.2383 0.5417 0.5175 0.6808 0.7689 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013433724 -1010.514359333587 -2.32706 3.39851 1.07145 10.95271 -11.76530 -0.81259 -13.35218 12.41654 -0.93564 1.63821 4.16400 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3003,-1.0529,1.5115;.1071,-.9162,.1337;-.7023,-1.9147,2.0293;1.5441,-1.6631,1.7409;.2195,.2703,2.1018;.3069,.258,3.0605;-1.2445,1.2546,1.4789;.0988,.5222,-2.65;-1.8474,1.8188,.9561;-.8352,2.4582,.0252;-2.7616,-2.3772,-.051;-2.2318,-2.8704,-.6861;-2.2821,1.2022,.3266;-2.1762,-2.2792,.7116;-.6127,1.1986,-2.5329;-1.369,.7254,-2.1337;3.1944,.0559,-.8933;4.1135,.1774,-1.1579;3.2059,-.7038,-.3001;-2.7725,.1558,-1.0381;-2.7888,-.7731,-.7109;-3.6644,.338,-1.3503;1.9431,1.9829,.674;2.4533,1.3609,.1175;1.4587,1.4075,1.299;-.093,2.7398,-.6351;.7825,2.4624,-.1662;-.2373,2.1122,-1.4613;1.3443,-.6312,-2.8581;2.0345,-.3801,-2.2153;.9575,-1.4276,-2.484; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.7913395143 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 2.101e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3003,-1.0529,1.5115;.1071,-.9162,.1337;-.7023,-1.9147,2.0293;1.5441,-1.6631,1.7409;.2195,.2703,2.1018;.3069,.258,3.0605;-1.2445,1.2546,1.4789;.0988,.5222,-2.65;-1.8474,1.8188,.9561;-.8352,2.4582,.0252;-2.7616,-2.3772,-.051;-2.2318,-2.8704,-.6861;-2.2821,1.2022,.3266;-2.1762,-2.2792,.7116;-.6127,1.1986,-2.5329;-1.369,.7254,-2.1337;3.1944,.0559,-.8933;4.1135,.1774,-1.1579;3.2059,-.7038,-.3001;-2.7725,.1558,-1.0381;-2.7888,-.7731,-.7109;-3.6644,.338,-1.3503;1.9431,1.9829,.674;2.4533,1.3609,.1175;1.4587,1.4075,1.299;-.093,2.7398,-.6351;.7825,2.4624,-.1662;-.2373,2.1122,-1.4613;1.3443,-.6312,-2.8581;2.0345,-.3801,-2.2153;.9575,-1.4276,-2.484; 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 2179 GEPOL Volume 1378.0684 GEPOL Surface-area 1013.4440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60977507 1099.79133951 -2110.40111459 -3592.63930507 1482.23819049 -0.07858759 -2014.90552830 1004.29575322 2.00628701 61.000193709961 61.000193709961 122.000387419923 -64.258117879816 -5.532476526195 -69.790594406011 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3859 -681.2545 -681.1956 -531.2771 -530.9449 -530.4780 -530.3936 -530.3400 -530.2931 -530.2686 -530.2371 -530.0464 -191.6437 -35.2527 -33.9696 -33.8913 -31.7793 -30.9065 -30.6041 -30.4248 -30.2960 -30.1799 -30.0585 -29.8446 -29.6341 -17.0560 -17.0240 -16.6839 -16.4921 -16.2206 -16.1955 -16.1362 -16.0992 -16.0119 -15.9996 -15.6204 -14.9033 -14.7356 -13.5283 -13.3236 -13.1406 -12.9836 -12.7679 -12.7086 -12.4430 -12.4157 -12.2808 -12.0496 -11.8614 -11.7003 -11.6231 -11.2059 -10.8679 -10.6390 -10.3390 -10.3102 -10.2726 -10.1910 -10.1719 -10.0904 -9.8683 2.7367 3.4597 4.1390 4.4836 4.8013 5.5212 5.8818 6.2101 6.6123 6.7019 7.6241 7.8044 7.9473 8.3900 8.5800 8.9220 9.2930 9.4312 9.5998 10.0453 10.3018 11.0594 12.8924 13.3510 13.8732 15.4388 20.3062 21.4107 22.8610 23.1515 23.2457 23.5339 23.7319 24.1792 24.4092 24.5909 24.8934 25.2068 25.3742 25.7211 26.0789 26.2450 26.4764 26.8242 27.0031 27.4751 27.8098 28.0804 28.5847 28.6426 29.2199 29.4919 29.6783 30.1076 30.2987 30.6303 31.1107 31.3258 31.4030 31.6808 31.9607 32.1211 32.4338 32.6196 32.8547 33.1411 33.4442 33.5937 33.7311 34.4293 34.6091 34.7154 35.0038 35.5424 35.6496 36.1448 36.4284 36.8619 37.1840 37.5602 37.7477 38.0119 38.6829 38.9231 40.2265 40.4668 40.9241 42.0657 45.5727 46.3545 46.7404 46.9868 47.0218 47.2726 47.4923 47.7856 47.8128 47.9785 48.0423 48.1749 48.2023 48.2594 48.3402 48.4057 48.4360 48.5409 48.5509 48.6333 48.7907 48.9136 49.0916 49.3657 49.4205 49.4899 49.6290 49.7152 50.0189 51.0863 51.2436 51.8611 52.3959 53.0105 53.1222 53.5624 53.8156 54.2328 54.7695 55.4773 56.5097 57.3218 63.2936 64.7440 66.4122 66.6232 67.0509 67.8132 68.0152 68.7763 69.3831 69.7422 70.6171 71.7805 72.7453 72.9983 73.2290 73.7315 74.0368 74.3927 74.6217 74.8545 75.4205 77.9943 78.7199 84.6425 87.5112 89.2184 89.2834 270.7198 687.4578 688.0873 690.9162 693.2914 694.4083 694.7589 695.5797 696.3375 698.6358 890.7588 891.3028 899.3384 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.680449 -0.418301 -0.424726 -0.413514 -0.762124 0.475681 0.477275 0.469855 -0.931040 0.491422 -0.887846 0.468935 0.467523 0.472020 -0.937985 0.466061 -0.848368 0.486123 0.483750 -0.894715 0.473297 0.470831 -0.929094 0.470748 0.478533 -0.908542 0.498321 0.501249 -0.904074 0.467026 0.461229 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3196 9.4183 9.4247 9.4135 8.7621 0.5243 0.5227 0.5301 8.9310 0.5086 8.8878 0.5311 0.5325 0.5280 8.9380 0.5339 8.8484 0.5139 0.5163 8.8947 0.5267 0.5292 8.9291 0.5293 0.5215 8.9085 0.5017 0.4988 8.9041 0.5330 0.5388 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6804 -0.4183 -0.4247 -0.4135 -0.7621 0.4757 0.4773 0.4699 -0.9310 0.4914 -0.8878 0.4689 0.4675 0.4720 -0.9380 0.4661 -0.8484 0.4861 0.4837 -0.8947 0.4733 0.4708 -0.9291 0.4707 0.4785 -0.9085 0.4983 0.5012 -0.9041 0.4670 0.4612 3.6965 0.9746 0.9799 0.9843 1.8905 0.7544 0.7916 0.8085 1.6409 0.7872 1.6678 0.7649 0.8053 0.7889 1.6263 0.8036 1.7579 0.7486 0.7536 1.6949 0.8008 0.7627 1.6440 0.7995 0.7906 1.6712 0.7803 0.7737 1.6481 0.8022 0.7744 3.6965 0.9746 0.9799 0.9843 1.8905 0.7544 0.7916 0.8085 1.6409 0.7872 1.6678 0.7649 0.8053 0.7889 1.6263 0.8036 1.7579 0.7486 0.7536 1.6949 0.8008 0.7627 1.6440 0.7995 0.7906 1.6712 0.7803 0.7737 1.6481 0.8022 0.7744 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9147 0.8713 0.9427 0.8750 0.7461 0.1119 0.1148 0.6747 0.6385 0.1680 0.2424 0.6654 0.5455 0.7658 0.7113 0.1567 0.1376 0.6822 0.2557 0.1174 0.7473 0.7403 0.1236 0.1205 0.6406 0.7615 0.6751 0.6704 0.2388 0.5411 0.5175 0.6808 0.7687 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013422382 -1010.514407824062 -2.32010 3.39808 1.07799 10.95740 -11.77483 -0.81743 -13.41108 12.45177 -0.95931 1.65847 4.21550 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2998,-1.0522,1.5203;.1144,-.9198,.141;-.7086,-1.9084,2.0353;1.5404,-1.6658,1.7589;.2205,.273,2.1055;.3069,.2639,3.0642;-1.2457,1.2512,1.4808;.0942,.5183,-2.6503;-1.8473,1.8175,.9588;-.8347,2.4545,.0252;-2.7612,-2.377,-.0597;-2.2333,-2.8708,-.6959;-2.2829,1.2029,.3277;-2.1753,-2.2806,.7028;-.615,1.1976,-2.5336;-1.3735,.7267,-2.1354;3.1959,.0595,-.8962;4.1134,.1885,-1.1616;3.2137,-.7013,-.3038;-2.7732,.1581,-1.0382;-2.7895,-.7717,-.7135;-3.6653,.3414,-1.3495;1.9474,1.9828,.6734;2.4555,1.3599,.1155;1.4643,1.4075,1.2993;-.0914,2.735,-.6339;.7845,2.4577,-.1649;-.2371,2.1098,-1.462;1.3415,-.6327,-2.8609;2.0311,-.3807,-2.217;.956,-1.4332,-2.4903; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2030837936 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 2.101e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.056 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2998,-1.0522,1.5203;.1144,-.9198,.141;-.7086,-1.9084,2.0353;1.5404,-1.6658,1.7589;.2205,.273,2.1055;.3069,.2639,3.0642;-1.2457,1.2512,1.4808;.0942,.5183,-2.6503;-1.8473,1.8175,.9588;-.8347,2.4545,.0252;-2.7612,-2.377,-.0597;-2.2333,-2.8708,-.6959;-2.2829,1.2029,.3277;-2.1753,-2.2806,.7028;-.615,1.1976,-2.5336;-1.3735,.7267,-2.1354;3.1959,.0595,-.8962;4.1134,.1885,-1.1616;3.2137,-.7013,-.3038;-2.7732,.1581,-1.0382;-2.7895,-.7717,-.7135;-3.6653,.3414,-1.3495;1.9474,1.9828,.6734;2.4555,1.3599,.1155;1.4643,1.4075,1.2993;-.0914,2.735,-.6339;.7845,2.4577,-.1649;-.2371,2.1098,-1.462;1.3415,-.6327,-2.8609;2.0311,-.3807,-2.217;.956,-1.4332,-2.4903; 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 2177 GEPOL Volume 1378.4664 GEPOL Surface-area 1015.1364 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60965452 1099.20308379 -2109.81273831 -3591.48304228 1481.67030396 -0.07889534 -2014.89999287 1004.29033835 2.00629232 61.000200413391 61.000200413391 122.000400826783 -64.257515111695 -5.532381735068 -69.789896846763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3806 -681.2513 -681.1898 -531.2747 -530.9477 -530.4817 -530.3941 -530.3420 -530.2898 -530.2666 -530.2423 -530.0431 -191.6386 -35.2485 -33.9661 -33.8861 -31.7749 -30.9064 -30.6053 -30.4197 -30.2943 -30.1791 -30.0540 -29.8400 -29.6332 -17.0578 -17.0214 -16.6835 -16.4932 -16.2196 -16.1937 -16.1353 -16.0991 -16.0099 -15.9958 -15.6187 -14.8996 -14.7325 -13.5248 -13.3228 -13.1355 -12.9794 -12.7637 -12.7041 -12.4422 -12.4122 -12.2819 -12.0461 -11.8587 -11.6979 -11.6203 -11.2018 -10.8654 -10.6409 -10.3400 -10.3100 -10.2737 -10.1890 -10.1701 -10.0897 -9.8662 2.7342 3.4553 4.1362 4.4817 4.7930 5.5221 5.8772 6.2064 6.6083 6.6954 7.6234 7.7974 7.9426 8.3775 8.5775 8.9187 9.2963 9.4300 9.5996 10.0471 10.3030 11.0686 12.8968 13.3550 13.8721 15.4466 20.3080 21.4191 22.8756 23.1513 23.2506 23.5395 23.7337 24.1824 24.4082 24.5872 24.8951 25.2055 25.3683 25.7103 26.0794 26.2465 26.4732 26.8210 27.0064 27.4660 27.8037 28.0693 28.5826 28.6420 29.2123 29.4896 29.6901 30.1145 30.2961 30.6477 31.1054 31.3275 31.4012 31.6761 31.9642 32.1190 32.4268 32.6068 32.8467 33.1398 33.4355 33.5868 33.7246 34.4264 34.6055 34.7089 34.9966 35.5059 35.6329 36.1286 36.3892 36.8586 37.1568 37.5622 37.7446 38.0050 38.6699 38.8691 40.2372 40.4559 40.9238 42.0578 45.5868 46.3496 46.7408 46.9897 47.0236 47.2673 47.4930 47.7874 47.8197 47.9775 48.0396 48.1827 48.2015 48.2622 48.3375 48.4089 48.4399 48.5392 48.5494 48.6344 48.7893 48.9174 49.0942 49.3700 49.4195 49.4867 49.6449 49.7207 50.0196 51.0859 51.2365 51.8573 52.3963 53.0015 53.1264 53.5573 53.8119 54.2261 54.7616 55.4762 56.5344 57.3149 63.3026 64.7360 66.4130 66.6045 67.0700 67.8067 67.9814 68.7740 69.3792 69.7473 70.6188 71.7855 72.7254 72.9786 73.2337 73.7368 73.9811 74.3943 74.6168 74.8601 75.4013 78.0039 78.7134 84.6433 87.5113 89.2098 89.2884 270.7236 687.4479 688.0771 690.9057 693.2813 694.4090 694.7543 695.5845 696.3404 698.6361 890.7631 891.3031 899.3410 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.680071 -0.418398 -0.424617 -0.413842 -0.762113 0.475607 0.477326 0.469777 -0.931196 0.491329 -0.887619 0.469064 0.467448 0.471961 -0.938118 0.466103 -0.848228 0.486144 0.483974 -0.894691 0.473382 0.470859 -0.929015 0.470880 0.478442 -0.908775 0.498288 0.501368 -0.903804 0.466982 0.461409 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3199 9.4184 9.4246 9.4138 8.7621 0.5244 0.5227 0.5302 8.9312 0.5087 8.8876 0.5309 0.5326 0.5280 8.9381 0.5339 8.8482 0.5139 0.5160 8.8947 0.5266 0.5291 8.9290 0.5291 0.5216 8.9088 0.5017 0.4986 8.9038 0.5330 0.5386 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6801 -0.4184 -0.4246 -0.4138 -0.7621 0.4756 0.4773 0.4698 -0.9312 0.4913 -0.8876 0.4691 0.4674 0.4720 -0.9381 0.4661 -0.8482 0.4861 0.4840 -0.8947 0.4734 0.4709 -0.9290 0.4709 0.4784 -0.9088 0.4983 0.5014 -0.9038 0.4670 0.4614 3.6972 0.9744 0.9798 0.9838 1.8904 0.7545 0.7916 0.8085 1.6407 0.7874 1.6680 0.7648 0.8053 0.7888 1.6262 0.8036 1.7582 0.7485 0.7531 1.6951 0.8007 0.7626 1.6443 0.7994 0.7906 1.6707 0.7804 0.7736 1.6483 0.8022 0.7742 3.6972 0.9744 0.9798 0.9838 1.8904 0.7545 0.7916 0.8085 1.6407 0.7874 1.6680 0.7648 0.8053 0.7888 1.6262 0.8036 1.7582 0.7485 0.7531 1.6951 0.8007 0.7626 1.6443 0.7994 0.7906 1.6707 0.7804 0.7736 1.6483 0.8022 0.7742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9150 0.8719 0.9430 0.8750 0.7462 0.1121 0.1143 0.6745 0.6385 0.1681 0.2423 0.6655 0.5457 0.7657 0.7117 0.1569 0.1376 0.6819 0.2558 0.1178 0.7473 0.7405 0.1241 0.1199 0.6404 0.7615 0.6745 0.6709 0.2393 0.5405 0.5173 0.6811 0.7687 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013405546 -1010.514426362698 -2.31684 3.39368 1.07684 10.95577 -11.77573 -0.81997 -13.50799 12.51749 -0.99050 1.67721 4.26312 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2998,-1.0522,1.5203;.1144,-.9198,.141;-.7086,-1.9084,2.0353;1.5404,-1.6658,1.7589;.2205,.273,2.1055;.3069,.2639,3.0642;-1.2457,1.2512,1.4808;.0942,.5183,-2.6503;-1.8473,1.8175,.9588;-.8347,2.4545,.0252;-2.7612,-2.377,-.0597;-2.2333,-2.8708,-.6959;-2.2829,1.2029,.3277;-2.1753,-2.2806,.7028;-.615,1.1976,-2.5336;-1.3735,.7267,-2.1354;3.1959,.0595,-.8962;4.1134,.1885,-1.1616;3.2137,-.7013,-.3038;-2.7732,.1581,-1.0382;-2.7895,-.7717,-.7135;-3.6653,.3414,-1.3495;1.9474,1.9828,.6734;2.4555,1.3599,.1155;1.4643,1.4075,1.2993;-.0914,2.735,-.6339;.7845,2.4577,-.1649;-.2371,2.1098,-1.462;1.3415,-.6327,-2.8609;2.0311,-.3807,-2.217;.956,-1.4332,-2.4903; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.2030837936 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 2.101e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.2998,-1.0522,1.5203;.1144,-.9198,.141;-.7086,-1.9084,2.0353;1.5404,-1.6658,1.7589;.2205,.273,2.1055;.3069,.2639,3.0642;-1.2457,1.2512,1.4808;.0942,.5183,-2.6503;-1.8473,1.8175,.9588;-.8347,2.4545,.0252;-2.7612,-2.377,-.0597;-2.2333,-2.8708,-.6959;-2.2829,1.2029,.3277;-2.1753,-2.2806,.7028;-.615,1.1976,-2.5336;-1.3735,.7267,-2.1354;3.1959,.0595,-.8962;4.1134,.1885,-1.1616;3.2137,-.7013,-.3038;-2.7732,.1581,-1.0382;-2.7895,-.7717,-.7135;-3.6653,.3414,-1.3495;1.9474,1.9828,.6734;2.4555,1.3599,.1155;1.4643,1.4075,1.2993;-.0914,2.735,-.6339;.7845,2.4577,-.1649;-.2371,2.1098,-1.462;1.3415,-.6327,-2.8609;2.0311,-.3807,-2.217;.956,-1.4332,-2.4903; 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 2177 GEPOL Volume 1378.4664 GEPOL Surface-area 1015.1364 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60968259 1099.20308379 -2109.81276639 -3591.48485123 1481.67208485 -0.07889580 -2014.90182212 1004.29213953 2.00629054 61.000200418823 61.000200418823 122.000400837646 -64.257565635989 -5.532383419811 -69.789949055799 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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