Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1783,-1.9865,-.2716;-.3712,-2.5776,-1.4095;.5292,-2.9617,.6586;1.325,-1.256,-.6356;-.8511,-1.1077,.3394;-.5566,-.6307,1.2289;-1.3235,-.4091,-.2982;-.8626,3.5183,-.3595;-.1195,2.7435,-2.6172;2.7192,-1.1049,2.2231;-2.0075,.5096,-1.1377;-1.373,1.2187,-1.3957;-.1262,-.0259,2.4546;.1685,.8929,2.2595;-2.2001,.0116,-1.9649;.6938,-.5111,2.7003;-.2524,2.4786,-1.7026;.6296,2.1895,-1.3603;-1.1017,3.8861,.5135;-1.9334,3.4551,.7327;2.1798,-1.4143,2.9571;1.9189,-2.3035,2.6952;.7633,2.4536,1.8278;1.181,2.9715,2.523;.0683,3.0321,1.4291;-2.3906,-1.0501,-3.3452;-1.7256,-1.6982,-3.0897;-3.2279,-1.5029,-3.1927;2.0156,1.6707,-.5064;1.8964,.7145,-.529;1.7003,1.9361,.3806; 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 1065.0424855628 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 1.947e-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 0.016 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1783,-1.9865,-.2716;-.3712,-2.5776,-1.4095;.5292,-2.9617,.6586;1.325,-1.256,-.6356;-.8511,-1.1077,.3394;-.5566,-.6307,1.2289;-1.3235,-.4091,-.2982;-.8626,3.5183,-.3595;-.1195,2.7435,-2.6172;2.7192,-1.1049,2.2231;-2.0075,.5096,-1.1377;-1.373,1.2187,-1.3957;-.1262,-.0259,2.4546;.1685,.8929,2.2595;-2.2001,.0116,-1.9649;.6938,-.5111,2.7003;-.2524,2.4786,-1.7026;.6296,2.1895,-1.3603;-1.1017,3.8861,.5135;-1.9334,3.4551,.7327;2.1798,-1.4143,2.9571;1.9189,-2.3035,2.6952;.7633,2.4536,1.8278;1.181,2.9715,2.523;.0683,3.0321,1.4291;-2.3906,-1.0501,-3.3452;-1.7256,-1.6982,-3.0897;-3.2279,-1.5029,-3.1927;2.0156,1.6707,-.5064;1.8964,.7145,-.529;1.7003,1.9361,.3806; 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 2188 GEPOL Volume 1383.6390 GEPOL Surface-area 1021.3160 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1010.60373191 1065.04248556 -2075.64621747 -3522.74029178 1447.09407431 -0.08101421 -2014.93578622 1004.33205431 2.00624463 61.000078169548 61.000078169548 122.000156339096 -64.265296679316 -5.530697406499 -69.795994085815 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 -681.7113 -681.6467 -681.5823 -530.8855 -530.5811 -530.5495 -530.4573 -530.4511 -530.2734 -530.2485 -530.2401 -530.1509 -192.2253 -35.6503 -34.3502 -34.3211 -31.2449 -30.6864 -30.6664 -30.5493 -30.4074 -30.1573 -30.0063 -29.9263 -29.7032 -17.6234 -17.2104 -16.5016 -16.2994 -16.2346 -16.1847 -16.1357 -16.1090 -16.0474 -15.8967 -15.7580 -15.2616 -14.9773 -13.6296 -13.3229 -13.1900 -12.9679 -12.8498 -12.6604 -12.5592 -12.4649 -12.1782 -12.1593 -12.0932 -11.7976 -11.5388 -11.5153 -11.2563 -10.3922 -10.3583 -10.3439 -10.3138 -10.2272 -10.1369 -10.0825 -10.0536 2.7922 3.5743 3.8176 4.5337 4.8185 5.3755 5.7603 6.0278 6.3968 6.8548 7.2175 7.6317 7.9120 8.3435 8.4127 8.7407 9.0498 9.2545 9.6375 9.8591 10.5645 10.7711 11.9888 12.9217 13.8130 14.7837 21.3253 22.4309 22.8423 23.0105 23.2738 23.4378 23.5376 23.9208 24.0135 24.6048 25.0032 25.2589 25.4075 25.7179 25.7972 26.3792 26.7156 26.9964 27.2185 27.4601 27.6826 27.8778 28.1929 28.4050 28.8793 29.5649 29.6717 30.2262 30.4461 30.6400 30.8880 31.0295 31.3612 31.6543 31.8840 31.9595 32.3478 32.5728 32.7394 32.9414 33.0114 33.1229 33.5913 33.8872 33.9235 34.0270 34.4019 34.8948 35.2139 35.6084 36.0365 36.6473 36.9516 37.3213 37.5214 38.5741 38.7072 39.5115 40.2091 40.7709 42.3482 42.6772 44.9906 46.0308 46.5897 46.9838 47.4037 47.6911 47.7937 47.9503 48.1058 48.1626 48.2000 48.2332 48.2624 48.2854 48.3648 48.3927 48.4079 48.5058 48.5599 48.6263 48.6387 48.7202 48.7545 49.0059 49.1062 49.2285 49.3241 49.5650 50.0648 50.4339 51.2853 52.2061 52.4338 52.9338 53.1927 53.4467 53.8544 54.1383 54.6067 55.0693 55.2519 57.2311 61.0994 65.0605 65.1544 66.7702 67.1141 67.6972 68.4825 69.1984 69.4153 69.8710 70.1465 71.6323 72.0571 72.6116 72.6605 73.1349 74.3027 74.4432 74.7120 75.7475 76.0914 77.8412 81.1407 82.9617 87.8920 88.9611 89.0075 270.5056 686.7648 688.8182 689.1100 692.5213 693.6820 694.2562 696.2009 697.2533 699.3803 890.2306 891.2262 898.9426 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.704083 -0.398218 -0.397621 -0.406232 -0.822294 0.525450 0.525759 0.466843 0.475068 0.472532 -0.943869 0.474995 -0.943630 0.474181 0.468003 0.468532 -0.896414 0.471855 -0.903349 0.463427 -0.867638 0.470657 -0.894386 0.474423 0.473127 -0.872801 0.466659 0.472196 -0.921644 0.457479 0.462827 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2959 9.3982 9.3976 9.4062 8.8223 0.4745 0.4742 0.5332 0.5249 0.5275 8.9439 0.5250 8.9436 0.5258 0.5320 0.5315 8.8964 0.5281 8.9033 0.5366 8.8676 0.5293 8.8944 0.5256 0.5269 8.8728 0.5333 0.5278 8.9216 0.5425 0.5372 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7041 -0.3982 -0.3976 -0.4062 -0.8223 0.5255 0.5258 0.4668 0.4751 0.4725 -0.9439 0.4750 -0.9436 0.4742 0.4680 0.4685 -0.8964 0.4719 -0.9033 0.4634 -0.8676 0.4707 -0.8944 0.4744 0.4731 -0.8728 0.4667 0.4722 -0.9216 0.4575 0.4628 3.6623 1.0013 0.9994 1.0024 1.8027 0.7420 0.7419 0.8025 0.7602 0.7623 1.6253 0.7995 1.6254 0.8002 0.8071 0.8052 1.6969 0.8023 1.6478 0.7699 1.6898 0.7699 1.7004 0.7602 0.8008 1.6810 0.7796 0.7614 1.6273 0.7994 0.8075 3.6623 1.0013 0.9994 1.0024 1.8027 0.7420 0.7419 0.8025 0.7602 0.7623 1.6253 0.7995 1.6254 0.8002 0.8071 0.8052 1.6969 0.8023 1.6478 0.7699 1.6898 0.7699 1.7004 0.7602 0.8008 1.6810 0.7796 0.7614 1.6273 0.7994 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9356 0.9503 0.9007 0.7939 0.4793 0.4701 0.2577 0.2652 0.1240 0.6778 0.7573 0.7603 0.6443 0.6524 0.1507 0.6506 0.6553 0.1461 0.1534 0.1488 0.6254 0.1745 0.7707 0.1702 0.7535 0.7579 0.6285 0.1287 0.7456 0.7635 0.7340 0.6788 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.012804315 -1010.512146627374 -3.70123 3.36498 -0.33625 22.56084 -20.41116 2.14968 3.11365 -3.44041 -0.32676 2.20021 5.59250 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1775,-1.9896,-.2658;-.3708,-2.5883,-1.3984;.5274,-2.9584,.6692;1.3232,-1.2598,-.6293;-.8501,-1.1064,.342;-.5546,-.6281,1.231;-1.3218,-.4095,-.2982;-.8602,3.5188,-.3579;-.1219,2.7525,-2.6185;2.7197,-1.1026,2.2206;-2.0041,.51,-1.1376;-1.3721,1.2214,-1.3957;-.1271,-.0252,2.4584;.1705,.8928,2.2629;-2.1954,.0114,-1.9647;.6922,-.513,2.7021;-.2543,2.4822,-1.7044;.6276,2.1908,-1.3646;-1.1011,3.8847,.516;-1.9335,3.452,.7323;2.1815,-1.4168,2.955;1.9175,-2.3025,2.6843;.7642,2.4503,1.8274;1.1818,2.9706,2.5211;.0646,3.0249,1.4304;-2.3871,-1.0475,-3.3466;-1.7268,-1.7034,-3.0975;-3.227,-1.4958,-3.2008;2.0109,1.6712,-.5123;1.893,.7143,-.5284;1.7008,1.9411,.3756; 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 1065.1479221900 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 1.943e-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 0.011 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1775,-1.9896,-.2658;-.3708,-2.5883,-1.3984;.5274,-2.9584,.6692;1.3232,-1.2598,-.6293;-.8501,-1.1064,.342;-.5546,-.6281,1.231;-1.3218,-.4095,-.2982;-.8602,3.5188,-.3579;-.1219,2.7525,-2.6185;2.7197,-1.1026,2.2206;-2.0041,.51,-1.1376;-1.3721,1.2214,-1.3957;-.1271,-.0252,2.4584;.1705,.8928,2.2629;-2.1954,.0114,-1.9647;.6922,-.513,2.7021;-.2543,2.4822,-1.7044;.6276,2.1908,-1.3646;-1.1011,3.8847,.516;-1.9335,3.452,.7323;2.1815,-1.4168,2.955;1.9175,-2.3025,2.6843;.7642,2.4503,1.8274;1.1818,2.9706,2.5211;.0646,3.0249,1.4304;-2.3871,-1.0475,-3.3466;-1.7268,-1.7034,-3.0975;-3.227,-1.4958,-3.2008;2.0109,1.6712,-.5123;1.893,.7143,-.5284;1.7008,1.9411,.3756; 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 2189 GEPOL Volume 1383.7489 GEPOL Surface-area 1021.1533 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60383688 1065.14792219 -2075.75175907 -3522.96510148 1447.21334241 -0.08103031 -2014.93719621 1004.33335933 2.00624342 61.000078251572 61.000078251572 122.000156503145 -64.265190986005 -5.530792940554 -69.795983926559 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 -681.7093 -681.6519 -681.5831 -530.8706 -530.5796 -530.5536 -530.4588 -530.4475 -530.2710 -530.2492 -530.2441 -530.1575 -192.2108 -35.6629 -34.3603 -34.3264 -31.2360 -30.6826 -30.6633 -30.5466 -30.4052 -30.1537 -30.0034 -29.9229 -29.6983 -17.6203 -17.2073 -16.4978 -16.2981 -16.2302 -16.1761 -16.1328 -16.1049 -16.0431 -15.8907 -15.7576 -15.2719 -14.9836 -13.6305 -13.3249 -13.1906 -12.9746 -12.8531 -12.6616 -12.5616 -12.4653 -12.1831 -12.1579 -12.0939 -11.7982 -11.5384 -11.5123 -11.2452 -10.3883 -10.3574 -10.3453 -10.3111 -10.2242 -10.1355 -10.0823 -10.0536 2.7909 3.5731 3.8135 4.5311 4.8162 5.3706 5.7593 6.0252 6.3912 6.8545 7.2227 7.6330 7.9098 8.3441 8.4164 8.7432 9.0559 9.2496 9.6406 9.8651 10.5671 10.7926 11.9915 12.9505 13.8377 14.8276 21.3130 22.4346 22.8442 23.0129 23.2652 23.4370 23.5334 23.9195 24.0112 24.5940 24.9993 25.2539 25.4052 25.7118 25.7913 26.3822 26.7193 26.9965 27.2195 27.4529 27.6901 27.8767 28.1921 28.4134 28.8858 29.5515 29.6625 30.2223 30.4493 30.6333 30.8800 31.0294 31.3482 31.6516 31.8792 31.9621 32.3507 32.5800 32.7331 32.9388 33.0125 33.1068 33.5849 33.8835 33.9289 34.0236 34.4079 34.8822 35.2232 35.6204 36.0504 36.6598 36.9684 37.3363 37.5284 38.6333 38.7037 39.5363 40.1417 40.7692 42.3515 42.6573 45.0372 46.0333 46.6494 46.9903 47.4020 47.6905 47.7874 47.9503 48.1174 48.1638 48.2038 48.2347 48.2653 48.2976 48.3707 48.3941 48.4133 48.5148 48.5662 48.6293 48.6361 48.7239 48.7609 49.0495 49.1108 49.2188 49.3251 49.5702 50.0648 50.4313 51.2868 52.2051 52.4548 52.9322 53.2034 53.4423 53.8477 54.1403 54.5886 55.0531 55.2751 57.2715 61.1158 65.0586 65.1403 66.7963 67.1988 67.6884 68.4464 69.2247 69.3844 69.8686 70.1661 71.6178 72.0668 72.5859 72.6673 73.1203 74.2873 74.4604 74.7186 75.7712 76.0788 77.8465 81.1447 82.9910 87.9616 88.9707 89.0715 270.5630 686.7616 688.8255 689.0883 692.5227 693.6884 694.2526 696.2076 697.2608 699.3956 890.2581 891.2773 899.0054 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 H H O H O H H H O H O H O H O H H O H H O H H 0.701541 -0.397135 -0.396792 -0.405617 -0.822559 0.525220 0.525750 0.466752 0.475081 0.472382 -0.944122 0.474951 -0.943450 0.474235 0.468198 0.468294 -0.896546 0.472084 -0.903313 0.463439 -0.867725 0.470459 -0.894303 0.474457 0.473111 -0.872503 0.466887 0.472209 -0.921360 0.457563 0.462810 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2985 9.3971 9.3968 9.4056 8.8226 0.4748 0.4743 0.5332 0.5249 0.5276 8.9441 0.5250 8.9435 0.5258 0.5318 0.5317 8.8965 0.5279 8.9033 0.5366 8.8677 0.5295 8.8943 0.5255 0.5269 8.8725 0.5331 0.5278 8.9214 0.5424 0.5372 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7015 -0.3971 -0.3968 -0.4056 -0.8226 0.5252 0.5257 0.4668 0.4751 0.4724 -0.9441 0.4750 -0.9435 0.4742 0.4682 0.4683 -0.8965 0.4721 -0.9033 0.4634 -0.8677 0.4705 -0.8943 0.4745 0.4731 -0.8725 0.4669 0.4722 -0.9214 0.4576 0.4628 3.6657 1.0026 1.0003 1.0029 1.8021 0.7422 0.7419 0.8026 0.7602 0.7625 1.6250 0.7996 1.6257 0.8002 0.8069 0.8055 1.6968 0.8020 1.6480 0.7699 1.6896 0.7703 1.7006 0.7602 0.8008 1.6814 0.7789 0.7614 1.6277 0.7992 0.8075 3.6657 1.0026 1.0003 1.0029 1.8021 0.7422 0.7419 0.8026 0.7602 0.7625 1.6250 0.7996 1.6257 0.8002 0.8069 0.8055 1.6968 0.8020 1.6480 0.7699 1.6896 0.7703 1.7006 0.7602 0.8008 1.6814 0.7789 0.7614 1.6277 0.7992 0.8075 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9382 0.9506 0.9016 0.7935 0.4791 0.4702 0.2581 0.2651 0.1244 0.6776 0.7573 0.7605 0.6442 0.6524 0.1508 0.6501 0.6557 0.1466 0.1532 0.1487 0.6249 0.1748 0.7707 0.1705 0.7532 0.7579 0.6282 0.1287 0.7463 0.7635 0.7342 0.6789 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.012805035 -1010.512216135535 -3.69635 3.35655 -0.33980 22.59676 -20.43260 2.16416 3.02358 -3.39116 -0.36758 2.22130 5.64609 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6844;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4075,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6209;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; 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 1065.1231237541 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 1.944e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6844;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4075,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6209;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; 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 2190 GEPOL Volume 1383.8370 GEPOL Surface-area 1021.2105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60382476 1065.12312375 -2075.72694851 -3522.92371474 1447.19676623 -0.08102833 -2014.93939174 1004.33556699 2.00624120 61.000071993067 61.000071993067 122.000143986135 -64.265320560294 -5.530879986200 -69.796200546494 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 -681.7027 -681.6457 -681.5811 -530.8589 -530.5806 -530.5539 -530.4615 -530.4475 -530.2693 -530.2486 -530.2468 -530.1670 -192.1918 -35.6725 -34.3656 -34.3289 -31.2236 -30.6824 -30.6605 -30.5440 -30.4047 -30.1542 -30.0005 -29.9210 -29.6945 -17.6143 -17.2013 -16.4981 -16.2988 -16.2259 -16.1672 -16.1271 -16.0985 -16.0389 -15.8839 -15.7595 -15.2807 -14.9873 -13.6344 -13.3253 -13.1913 -12.9796 -12.8540 -12.6620 -12.5641 -12.4681 -12.1862 -12.1547 -12.0943 -11.7968 -11.5345 -11.5122 -11.2319 -10.3848 -10.3570 -10.3463 -10.3097 -10.2219 -10.1352 -10.0835 -10.0529 2.7898 3.5728 3.8093 4.5282 4.8124 5.3648 5.7579 6.0210 6.3809 6.8543 7.2285 7.6359 7.9092 8.3520 8.4203 8.7473 9.0548 9.2502 9.6453 9.8694 10.5740 10.8034 11.9893 12.9826 13.8666 14.8750 21.3081 22.4375 22.8449 23.0140 23.2554 23.4302 23.5322 23.9184 24.0030 24.5806 24.9981 25.2557 25.4028 25.7064 25.7849 26.3894 26.7275 26.9979 27.2172 27.4455 27.7024 27.8723 28.1945 28.4213 28.8996 29.5489 29.6484 30.2175 30.4483 30.6389 30.8680 31.0375 31.3417 31.6359 31.8614 31.9602 32.3586 32.5800 32.7327 32.9353 33.0169 33.1008 33.5760 33.8779 33.9332 34.0143 34.4152 34.8741 35.2384 35.6276 36.0676 36.6753 36.9789 37.3577 37.5345 38.6660 38.7176 39.5679 40.0631 40.7570 42.3600 42.6603 45.0813 46.0393 46.7307 46.9959 47.3978 47.6840 47.7783 47.9485 48.1245 48.1655 48.2073 48.2301 48.2661 48.3093 48.3763 48.3994 48.4171 48.5174 48.5733 48.6315 48.6320 48.7219 48.7640 49.1034 49.1104 49.2076 49.3154 49.5728 50.0693 50.4247 51.2977 52.1932 52.4724 52.9345 53.2087 53.4379 53.8425 54.1442 54.5762 55.0326 55.3055 57.3047 61.1179 65.0612 65.1220 66.8319 67.2737 67.6925 68.4221 69.2340 69.3866 69.8772 70.1790 71.6159 72.0776 72.5508 72.6674 73.1360 74.2723 74.4889 74.7083 75.7814 76.0908 77.8628 81.1516 83.0195 88.0295 88.9769 89.1478 270.6168 686.7522 688.8334 689.0645 692.5363 693.7010 694.2527 696.2161 697.2583 699.3868 890.2878 891.3410 899.0720 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 H H O H O H H H O H O H O H O H H O H H O H H 0.699167 -0.395749 -0.396132 -0.405008 -0.823337 0.524979 0.525807 0.466796 0.475110 0.472147 -0.944394 0.474955 -0.943444 0.474422 0.468236 0.468058 -0.896784 0.472431 -0.903376 0.463410 -0.867919 0.470293 -0.894416 0.474527 0.473281 -0.872002 0.467017 0.472273 -0.920754 0.457558 0.462849 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3008 9.3957 9.3961 9.4050 8.8233 0.4750 0.4742 0.5332 0.5249 0.5279 8.9444 0.5250 8.9434 0.5256 0.5318 0.5319 8.8968 0.5276 8.9034 0.5366 8.8679 0.5297 8.8944 0.5255 0.5267 8.8720 0.5330 0.5277 8.9208 0.5424 0.5372 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6992 -0.3957 -0.3961 -0.4050 -0.8233 0.5250 0.5258 0.4668 0.4751 0.4721 -0.9444 0.4750 -0.9434 0.4744 0.4682 0.4681 -0.8968 0.4724 -0.9034 0.4634 -0.8679 0.4703 -0.8944 0.4745 0.4733 -0.8720 0.4670 0.4723 -0.9208 0.4576 0.4628 3.6689 1.0040 1.0011 1.0033 1.8011 0.7424 0.7417 0.8026 0.7602 0.7627 1.6244 0.7996 1.6258 0.8000 0.8068 0.8056 1.6967 0.8015 1.6480 0.7699 1.6893 0.7708 1.7007 0.7601 0.8007 1.6819 0.7782 0.7613 1.6285 0.7989 0.8074 3.6689 1.0040 1.0011 1.0033 1.8011 0.7424 0.7417 0.8026 0.7602 0.7627 1.6244 0.7996 1.6258 0.8000 0.8068 0.8056 1.6967 0.8015 1.6480 0.7699 1.6893 0.7708 1.7007 0.7601 0.8007 1.6819 0.7782 0.7613 1.6285 0.7989 0.8074 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9416 0.9505 0.9028 0.7921 0.4790 0.4705 0.2583 0.2645 0.1249 0.6771 0.7572 0.7608 0.6440 0.6524 0.1510 0.6493 0.6562 0.1473 0.1530 0.1483 0.6241 0.1751 0.7708 0.1709 0.7527 0.7578 0.6276 0.1287 0.7474 0.7634 0.7347 0.6788 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.012802989 -1010.512226687959 -3.67648 3.34081 -0.33567 22.65787 -20.47053 2.18734 2.87960 -3.29866 -0.41907 2.25228 5.72484 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H 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 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6844;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4075,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6209;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; 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 1065.1231237541 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 1.944e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1758,-1.9948,-.2538;-.3713,-2.5985,-1.382;.5217,-2.96,.6844;1.3219,-1.2674,-.6157;-.8504,-1.1051,.3485;-.557,-.6288,1.2398;-1.3186,-.4075,-.2937;-.8612,3.5174,-.3562;-.126,2.7659,-2.6209;2.7212,-1.1015,2.2145;-1.9968,.509,-1.1399;-1.3673,1.2228,-1.3977;-.1278,-.0242,2.4655;.169,.8938,2.2666;-2.1861,.0094,-1.9669;.6932,-.5109,2.7058;-.2579,2.4896,-1.7078;.6248,2.1981,-1.3693;-1.101,3.8811,.5194;-1.9331,3.4466,.7348;2.1843,-1.4193,2.9494;1.9163,-2.3011,2.6695;.764,2.4452,1.8278;1.1843,2.966,2.5198;.0677,3.0223,1.4282;-2.3828,-1.0437,-3.3536;-1.7256,-1.7052,-3.1105;-3.2245,-1.4882,-3.2104;2.004,1.6741,-.5202;1.8878,.7167,-.5377;1.6953,1.9405,.3694; 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 2190 GEPOL Volume 1383.8370 GEPOL Surface-area 1021.2105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60384180 1065.12312375 -2075.72696556 -3522.92453981 1447.19757426 -0.08102758 -2014.94040920 1004.33656739 2.00624021 61.000071995914 61.000071995914 122.000143991827 -64.265351592516 -5.530880460101 -69.796232052618 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 -681.7024 -681.6454 -681.5766 -530.8619 -530.5835 -530.5536 -530.4629 -530.4509 -530.2688 -530.2500 -530.2487 -530.1676 -192.1892 -35.6714 -34.3652 -34.3273 -31.2241 -30.6835 -30.6610 -30.5445 -30.4057 -30.1551 -30.0010 -29.9216 -29.6952 -17.6140 -17.2015 -16.4989 -16.2993 -16.2261 -16.1675 -16.1275 -16.0988 -16.0394 -15.8847 -15.7597 -15.2804 -14.9866 -13.6347 -13.3254 -13.1917 -12.9793 -12.8537 -12.6621 -12.5646 -12.4684 -12.1865 -12.1547 -12.0939 -11.7965 -11.5338 -11.5128 -11.2323 -10.3855 -10.3576 -10.3465 -10.3106 -10.2224 -10.1360 -10.0843 -10.0534 2.7894 3.5726 3.8092 4.5277 4.8119 5.3643 5.7579 6.0212 6.3804 6.8541 7.2286 7.6357 7.9089 8.3517 8.4204 8.7468 9.0546 9.2497 9.6448 9.8690 10.5739 10.8036 11.9901 12.9835 13.8674 14.8767 21.3079 22.4374 22.8448 23.0136 23.2550 23.4298 23.5320 23.9179 24.0028 24.5802 24.9976 25.2554 25.4024 25.7064 25.7844 26.3894 26.7274 26.9976 27.2168 27.4451 27.7020 27.8718 28.1942 28.4210 28.8994 29.5487 29.6482 30.2173 30.4479 30.6382 30.8678 31.0373 31.3413 31.6356 31.8612 31.9596 32.3584 32.5797 32.7328 32.9346 33.0167 33.1006 33.5762 33.8781 33.9330 34.0138 34.4146 34.8740 35.2387 35.6275 36.0678 36.6754 36.9790 37.3578 37.5344 38.6657 38.7177 39.5677 40.0629 40.7567 42.3600 42.6600 45.0817 46.0399 46.7314 46.9955 47.3974 47.6837 47.7781 47.9480 48.1239 48.1650 48.2067 48.2297 48.2659 48.3088 48.3757 48.3988 48.4165 48.5170 48.5727 48.6313 48.6315 48.7215 48.7637 49.1038 49.1098 49.2075 49.3150 49.5726 50.0687 50.4245 51.2975 52.1932 52.4724 52.9342 53.2084 53.4375 53.8421 54.1437 54.5757 55.0323 55.3053 57.3049 61.1185 65.0608 65.1219 66.8331 67.2748 67.6917 68.4215 69.2348 69.3861 69.8765 70.1796 71.6156 72.0775 72.5502 72.6673 73.1352 74.2717 74.4881 74.7077 75.7812 76.0903 77.8627 81.1515 83.0200 88.0306 88.9780 89.1492 270.6190 686.7507 688.8313 689.0642 692.5345 693.6997 694.2514 696.2145 697.2577 699.3850 890.2891 891.3427 899.0736 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.699242 -0.395745 -0.396112 -0.405021 -0.823435 0.524982 0.525808 0.466824 0.475125 0.472132 -0.944373 0.474956 -0.943455 0.474441 0.468213 0.468064 -0.896838 0.472469 -0.903404 0.463406 -0.867954 0.470299 -0.894439 0.474542 0.473298 -0.871976 0.466978 0.472308 -0.920736 0.457547 0.462854 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3008 9.3957 9.3961 9.4050 8.8234 0.4750 0.4742 0.5332 0.5249 0.5279 8.9444 0.5250 8.9435 0.5256 0.5318 0.5319 8.8968 0.5275 8.9034 0.5366 8.8680 0.5297 8.8944 0.5255 0.5267 8.8720 0.5330 0.5277 8.9207 0.5425 0.5371 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6992 -0.3957 -0.3961 -0.4050 -0.8234 0.5250 0.5258 0.4668 0.4751 0.4721 -0.9444 0.4750 -0.9435 0.4744 0.4682 0.4681 -0.8968 0.4725 -0.9034 0.4634 -0.8680 0.4703 -0.8944 0.4745 0.4733 -0.8720 0.4670 0.4723 -0.9207 0.4575 0.4629 3.6689 1.0040 1.0011 1.0033 1.8010 0.7424 0.7417 0.8026 0.7602 0.7627 1.6244 0.7996 1.6258 0.8000 0.8068 0.8056 1.6967 0.8015 1.6480 0.7699 1.6893 0.7708 1.7007 0.7601 0.8006 1.6819 0.7782 0.7612 1.6285 0.7989 0.8074 3.6689 1.0040 1.0011 1.0033 1.8010 0.7424 0.7417 0.8026 0.7602 0.7627 1.6244 0.7996 1.6258 0.8000 0.8068 0.8056 1.6967 0.8015 1.6480 0.7699 1.6893 0.7708 1.7007 0.7601 0.8006 1.6819 0.7782 0.7612 1.6285 0.7989 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9417 0.9505 0.9028 0.7920 0.4790 0.4706 0.2583 0.2645 0.1249 0.6770 0.7572 0.7608 0.6440 0.6525 0.1510 0.6493 0.6563 0.1473 0.1530 0.1482 0.6240 0.1751 0.7708 0.1709 0.7527 0.7578 0.6276 0.1287 0.7474 0.7633 0.7348 0.6788 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.012802989 -1010.512243733915 -3.67648 3.34073 -0.33576 22.65787 -20.47053 2.18734 2.87960 -3.29865 -0.41905 2.25229 5.72485