Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9539,-.1411,.786;2.855,.1154,1.8089;1.4167,1.0727,.3186;2.5687,-.8106,-.2609;.8775,-1.0167,1.3434;.3812,-.6152,2.1486;.1471,-1.4249,.6561;.5303,1.192,-1.6146;-2.7864,.2114,-3.0892;-.8052,-1.9451,-.161;-1.5455,-1.2901,-.1456;-.3769,.0112,3.293;-.9513,.6761,2.8303;-.4485,-1.9263,-1.0853;.2591,.5316,3.7973;.1804,1.0072,-2.4946;.7201,1.5251,-3.0992;-2.5946,.9745,-2.5306;-1.6216,1.07,-2.5853;-1.8597,1.7166,1.8786;-2.2005,1.128,1.1711;-1.1853,2.248,1.4438;.2247,-1.7565,-2.6339;1.1438,-2.0134,-2.5081;.2487,-.78,-2.6698;-2.7016,-.0312,-.0617;-2.7198,.3579,-.9747;-3.5901,-.3676,.0977; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.6100046701 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 1.856e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9539,-.1411,.786;2.855,.1154,1.8089;1.4167,1.0727,.3186;2.5687,-.8106,-.2609;.8775,-1.0167,1.3434;.3812,-.6152,2.1486;.1471,-1.4249,.6561;.5303,1.192,-1.6146;-2.7864,.2114,-3.0892;-.8052,-1.9451,-.161;-1.5455,-1.2901,-.1456;-.3769,.0112,3.293;-.9513,.6761,2.8303;-.4485,-1.9263,-1.0853;.2591,.5316,3.7973;.1804,1.0072,-2.4946;.7201,1.5251,-3.0992;-2.5946,.9745,-2.5306;-1.6216,1.07,-2.5853;-1.8597,1.7166,1.8786;-2.2005,1.128,1.1711;-1.1853,2.248,1.4438;.2247,-1.7565,-2.6339;1.1438,-2.0134,-2.5081;.2487,-.78,-2.6698;-2.7016,-.0312,-.0617;-2.7198,.3579,-.9747;-3.5901,-.3676,.0977; 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 1989 GEPOL Volume 1277.5310 GEPOL Surface-area 954.5640 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31516028 933.61000467 -1867.92516495 -3155.19572379 1287.27055885 -0.08393242 -1862.84162671 928.52646643 2.00623428 56.000037727135 56.000037727135 112.000075454269 -59.255012118753 -5.084419829210 -64.339431947963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6654 -681.5522 -681.4922 -530.8623 -530.8385 -530.5104 -530.4373 -530.3398 -530.3363 -530.2668 -530.2186 -192.1278 -35.6093 -34.3021 -34.2737 -31.2304 -30.8776 -30.6043 -30.5293 -30.2899 -30.0733 -29.8704 -29.8066 -17.5520 -17.1047 -16.5556 -16.2905 -16.2597 -16.1782 -16.1002 -15.9971 -15.9517 -15.8921 -15.2328 -14.9449 -13.4958 -13.3678 -13.1994 -12.9111 -12.8459 -12.5717 -12.4950 -12.3623 -12.1060 -12.0297 -11.8646 -11.6585 -11.4739 -11.2253 -10.5988 -10.4130 -10.2937 -10.1987 -10.1312 -10.0956 -10.0605 2.6846 3.6991 4.2676 4.5910 4.9385 5.3214 6.0476 6.4061 6.8986 7.5163 7.7541 7.9059 8.0314 8.4336 8.7055 9.2190 9.6524 9.7896 10.4477 10.7037 11.6961 12.9123 14.0488 15.0144 21.4404 22.1703 22.5151 22.9492 23.3698 23.5887 24.0698 24.0987 24.6943 24.8843 25.1040 25.4511 26.1988 26.3440 26.5371 27.0418 27.1821 27.6333 27.7761 28.0394 28.4822 28.7243 29.7153 29.9009 30.1095 30.2535 30.8005 31.0189 31.2843 31.4726 31.8389 32.1467 32.3298 32.4569 32.4909 32.6194 32.8636 33.1995 33.2224 33.7732 33.9289 33.9677 34.6518 34.8707 35.1005 35.4534 36.1442 36.3030 36.4490 36.6822 37.4826 37.5581 37.9408 39.2304 41.1319 41.9026 42.4016 45.1363 46.1521 46.5295 47.2965 47.5762 47.6403 47.8006 47.9030 47.9652 48.0909 48.1275 48.1649 48.2340 48.3162 48.4094 48.4453 48.5343 48.5878 48.6555 48.6884 48.7235 49.0451 49.0788 49.1984 49.4272 50.3079 50.7510 51.6049 51.9088 52.4103 52.6780 52.8521 53.2911 53.8714 53.9464 54.7708 55.5798 56.8216 60.7462 65.9920 66.8962 67.0598 67.7606 68.0555 68.4906 69.0917 69.2801 69.9593 70.0112 72.0231 72.5751 73.6530 74.1052 74.2698 75.2610 75.5252 76.0860 77.2519 81.5207 82.8433 87.9918 89.0252 89.1098 270.3488 687.5349 689.0515 690.2826 693.7852 694.4923 695.7067 697.0595 699.2647 890.3636 891.3465 899.2023 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.697560 -0.395246 -0.411134 -0.396707 -0.825422 0.519032 0.528463 0.480029 0.465202 -0.944906 0.475853 -0.907198 0.473110 0.471348 0.471803 -0.864198 0.484218 -0.901664 0.471260 -0.908493 0.469540 0.461749 -0.903613 0.463383 0.468030 -0.893673 0.476941 0.474733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3024 9.3952 9.4111 9.3967 8.8254 0.4810 0.4715 0.5200 0.5348 8.9449 0.5241 8.9072 0.5269 0.5287 0.5282 8.8642 0.5158 8.9017 0.5287 8.9085 0.5305 0.5383 8.9036 0.5366 0.5320 8.8937 0.5231 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.3952 -0.4111 -0.3967 -0.8254 0.5190 0.5285 0.4800 0.4652 -0.9449 0.4759 -0.9072 0.4731 0.4713 0.4718 -0.8642 0.4842 -0.9017 0.4713 -0.9085 0.4695 0.4617 -0.9036 0.4634 0.4680 -0.8937 0.4769 0.4747 3.6751 1.0007 0.9944 1.0018 1.7999 0.7521 0.7339 0.7743 0.7681 1.6252 0.7990 1.6607 0.8028 0.8073 0.7630 1.7354 0.7510 1.6540 0.7961 1.6434 0.8013 0.7729 1.6508 0.7723 0.8010 1.7071 0.7975 0.7590 3.6751 1.0007 0.9944 1.0018 1.7999 0.7521 0.7339 0.7743 0.7681 1.6252 0.7990 1.6607 0.8028 0.8073 0.7630 1.7354 0.7510 1.6540 0.7961 1.6434 0.8013 0.7729 1.6508 0.7723 0.8010 1.7071 0.7975 0.7590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9690 0.8958 0.9607 0.7798 0.5201 0.4409 0.2254 0.2884 0.7112 0.7690 0.6402 0.6310 0.1552 0.6261 0.7613 0.1753 0.1746 0.7502 0.1175 0.1229 0.6784 0.1777 0.6661 0.7693 0.1352 0.7677 0.6752 0.6173 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011452911 -934.232543575204 -22.03440 19.72703 -2.30737 0.80411 0.57330 1.37741 -8.52110 5.92411 -2.59699 3.73705 9.49883 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9479,-.1421,.7818;2.8488,.1287,1.8027;1.404,1.0649,.3044;2.5662,-.8158,-.262;.8779,-1.0199,1.3427;.3826,-.6177,2.1482;.1472,-1.4293,.6566;.5366,1.1871,-1.6108;-2.7904,.2216,-3.0873;-.8081,-1.9477,-.1605;-1.5466,-1.2912,-.1449;-.3748,.0125,3.2926;-.9509,.6752,2.8291;-.4495,-1.9262,-1.0844;.2606,.5356,3.7941;.1798,1.0091,-2.4903;.7215,1.5248,-3.097;-2.5911,.978,-2.5251;-1.62,1.0708,-2.5854;-1.8588,1.7167,1.8768;-2.2005,1.126,1.1718;-1.1832,2.2453,1.4397;.2314,-1.7546,-2.6306;1.15,-2.0128,-2.5028;.2581,-.7778,-2.667;-2.704,-.0327,-.06;-2.7215,.3594,-.9709;-3.5928,-.369,.0975; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.1937994621 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 1.857e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9479,-.1421,.7818;2.8488,.1287,1.8027;1.404,1.0649,.3044;2.5662,-.8158,-.262;.8779,-1.0199,1.3427;.3826,-.6177,2.1482;.1472,-1.4293,.6566;.5366,1.1871,-1.6108;-2.7904,.2216,-3.0873;-.8081,-1.9477,-.1605;-1.5466,-1.2912,-.1449;-.3748,.0125,3.2926;-.9509,.6752,2.8291;-.4495,-1.9262,-1.0844;.2606,.5356,3.7941;.1798,1.0091,-2.4903;.7215,1.5248,-3.097;-2.5911,.978,-2.5251;-1.62,1.0708,-2.5854;-1.8588,1.7167,1.8768;-2.2005,1.126,1.1718;-1.1832,2.2453,1.4397;.2314,-1.7546,-2.6306;1.15,-2.0128,-2.5028;.2581,-.7778,-2.667;-2.704,-.0327,-.06;-2.7215,.3594,-.9709;-3.5928,-.369,.0975; 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 1987 GEPOL Volume 1277.1539 GEPOL Surface-area 953.4597 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31544176 934.19379946 -1868.50924122 -3156.35942010 1287.85017888 -0.08346431 -1862.84322908 928.52778732 2.00623315 56.000032284096 56.000032284096 112.000064568192 -59.255290231581 -5.084494323230 -64.339784554810 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6807 -681.5472 -681.4996 -530.8602 -530.8508 -530.5117 -530.4390 -530.3420 -530.3170 -530.2692 -530.2156 -192.1374 -35.6093 -34.2994 -34.2798 -31.2412 -30.8672 -30.6072 -30.5295 -30.2944 -30.0764 -29.8729 -29.8124 -17.5608 -17.1146 -16.5484 -16.2926 -16.2598 -16.1788 -16.1064 -15.9975 -15.9599 -15.8939 -15.2355 -14.9421 -13.4988 -13.3685 -13.1950 -12.9156 -12.8516 -12.5710 -12.4973 -12.3643 -12.1072 -12.0322 -11.8644 -11.6568 -11.4786 -11.2395 -10.5935 -10.4158 -10.2987 -10.2005 -10.1310 -10.0970 -10.0594 2.6930 3.7000 4.2713 4.5906 4.9484 5.3247 6.0575 6.4044 6.9004 7.5203 7.7597 7.9173 8.0293 8.4296 8.7225 9.2244 9.6588 9.7920 10.4363 10.6959 11.7131 12.8858 14.0311 14.9922 21.4361 22.1672 22.5170 22.9508 23.3786 23.5974 24.0680 24.1010 24.6961 24.8851 25.1067 25.4468 26.2022 26.3448 26.5290 27.0361 27.1775 27.6273 27.7734 28.0461 28.4782 28.7463 29.7072 29.9040 30.1245 30.2660 30.7995 31.0377 31.2843 31.4927 31.8415 32.1510 32.3279 32.4626 32.4880 32.6234 32.8665 33.1885 33.2285 33.7782 33.9399 33.9774 34.6545 34.8806 35.0921 35.4556 36.1558 36.3283 36.4504 36.6826 37.4758 37.5754 37.9375 39.2225 41.1244 41.9374 42.3899 45.1339 46.1526 46.4950 47.3030 47.5913 47.6363 47.8079 47.9031 47.9684 48.0730 48.1255 48.1616 48.2347 48.3108 48.4077 48.4438 48.5286 48.5823 48.6556 48.6874 48.7226 49.0296 49.0646 49.1932 49.4320 50.2947 50.7601 51.6050 51.9410 52.4073 52.6796 52.8597 53.2952 53.8718 53.9519 54.7690 55.5739 56.8371 60.7966 66.0942 66.8703 67.0543 67.8350 68.0572 68.4886 69.0836 69.2960 69.9566 70.0080 72.0173 72.5620 73.6950 74.1093 74.2858 75.2748 75.5638 76.0588 77.2104 81.4652 82.8696 87.9670 88.9889 89.1156 270.3474 687.5805 689.0640 690.2870 693.8217 694.4922 695.7076 697.0459 699.2441 890.3490 891.3217 899.1775 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698023 -0.395842 -0.410783 -0.397573 -0.823917 0.519291 0.528604 0.480124 0.465140 -0.944684 0.475825 -0.907170 0.473058 0.471311 0.471773 -0.865104 0.484103 -0.901927 0.471389 -0.908509 0.469539 0.461712 -0.903639 0.463299 0.467874 -0.893790 0.477126 0.474747 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3020 9.3958 9.4108 9.3976 8.8239 0.4807 0.4714 0.5199 0.5349 8.9447 0.5242 8.9072 0.5269 0.5287 0.5282 8.8651 0.5159 8.9019 0.5286 8.9085 0.5305 0.5383 8.9036 0.5367 0.5321 8.8938 0.5229 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6980 -0.3958 -0.4108 -0.3976 -0.8239 0.5193 0.5286 0.4801 0.4651 -0.9447 0.4758 -0.9072 0.4731 0.4713 0.4718 -0.8651 0.4841 -0.9019 0.4714 -0.9085 0.4695 0.4617 -0.9036 0.4633 0.4679 -0.8938 0.4771 0.4747 3.6744 1.0001 0.9954 1.0006 1.8020 0.7519 0.7339 0.7749 0.7681 1.6257 0.7991 1.6608 0.8029 0.8073 0.7630 1.7344 0.7511 1.6535 0.7961 1.6434 0.8014 0.7730 1.6507 0.7725 0.8011 1.7069 0.7973 0.7590 3.6744 1.0001 0.9954 1.0006 1.8020 0.7519 0.7339 0.7749 0.7681 1.6257 0.7991 1.6608 0.8029 0.8073 0.7630 1.7344 0.7511 1.6535 0.7961 1.6434 0.8014 0.7730 1.6507 0.7725 0.8011 1.7069 0.7973 0.7590 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9682 0.8942 0.9593 0.7821 0.5201 0.4408 0.2252 0.2885 0.7092 0.7691 0.6404 0.6312 0.1551 0.6262 0.7613 0.1753 0.1744 0.7503 0.1176 0.1233 0.6783 0.1774 0.6661 0.7693 0.1352 0.7676 0.6750 0.6174 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011464891 -934.232619479978 -21.97378 19.67898 -2.29479 0.80317 0.56566 1.36883 -8.47207 5.88587 -2.58619 3.71863 9.45199 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9392,-.1449,.7742;2.8423,.1395,1.7906;1.3873,1.0563,.2905;2.5598,-.8202,-.2689;.8774,-1.0245,1.3411;.3861,-.6213,2.1484;.1429,-1.4296,.6569;.5412,1.1814,-1.6068;-2.7902,.2332,-3.0842;-.8124,-1.9523,-.1595;-1.5503,-1.2953,-.1451;-.3715,.0153,3.2913;-.9465,.6775,2.826;-.4501,-1.9275,-1.0821;.2638,.5398,3.791;.1819,1.0086,-2.487;.7252,1.5241,-3.0933;-2.5889,.9853,-2.5188;-1.6186,1.0773,-2.5754;-1.8582,1.7159,1.8731;-2.2011,1.1239,1.17;-1.1828,2.2432,1.4339;.2445,-1.754,-2.6237;1.1638,-2.0073,-2.4911;.2671,-.777,-2.6638;-2.7086,-.0355,-.0584;-2.7251,.3586,-.968;-3.5977,-.3712,.0978; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.9764685955 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 1.850e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9392,-.1449,.7742;2.8423,.1395,1.7906;1.3873,1.0563,.2905;2.5598,-.8202,-.2689;.8774,-1.0245,1.3411;.3861,-.6213,2.1484;.1429,-1.4296,.6569;.5412,1.1814,-1.6068;-2.7902,.2332,-3.0842;-.8124,-1.9523,-.1595;-1.5503,-1.2953,-.1451;-.3715,.0153,3.2913;-.9465,.6775,2.826;-.4501,-1.9275,-1.0821;.2638,.5398,3.791;.1819,1.0086,-2.487;.7252,1.5241,-3.0933;-2.5889,.9853,-2.5188;-1.6186,1.0773,-2.5754;-1.8582,1.7159,1.8731;-2.2011,1.1239,1.17;-1.1828,2.2432,1.4339;.2445,-1.754,-2.6237;1.1638,-2.0073,-2.4911;.2671,-.777,-2.6638;-2.7086,-.0355,-.0584;-2.7251,.3586,-.968;-3.5977,-.3712,.0978; 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 1985 GEPOL Volume 1276.8155 GEPOL Surface-area 951.8601 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31578689 934.97646860 -1869.29225549 -3157.90459227 1288.61233678 -0.08309173 -1862.84388251 928.52809562 2.00623319 56.000026139472 56.000026139472 112.000052278944 -59.255303138974 -5.084556401213 -64.339859540187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6948 -681.5456 -681.5022 -530.8754 -530.8562 -530.5095 -530.4392 -530.3482 -530.3097 -530.2664 -530.2149 -192.1466 -35.6100 -34.3001 -34.2800 -31.2614 -30.8598 -30.6090 -30.5298 -30.2982 -30.0769 -29.8754 -29.8196 -17.5726 -17.1310 -16.5474 -16.2954 -16.2579 -16.1779 -16.1106 -15.9987 -15.9668 -15.8964 -15.2388 -14.9380 -13.4995 -13.3689 -13.1937 -12.9218 -12.8564 -12.5712 -12.4991 -12.3682 -12.1075 -12.0334 -11.8632 -11.6563 -11.4818 -11.2594 -10.5870 -10.4168 -10.3057 -10.2051 -10.1327 -10.0993 -10.0601 2.7002 3.7032 4.2730 4.5909 4.9558 5.3278 6.0724 6.4041 6.9043 7.5249 7.7652 7.9218 8.0307 8.4292 8.7310 9.2303 9.6585 9.7888 10.4232 10.6885 11.7359 12.8548 14.0159 14.9710 21.4314 22.1825 22.5206 22.9461 23.3898 23.6060 24.0692 24.1048 24.6986 24.8861 25.1070 25.4400 26.2048 26.3485 26.5265 27.0261 27.1716 27.6072 27.7707 28.0529 28.4726 28.7672 29.6922 29.9050 30.1384 30.2753 30.7963 31.0503 31.2850 31.5211 31.8368 32.1438 32.3170 32.4658 32.4903 32.6243 32.8726 33.1779 33.2440 33.7772 33.9459 34.0095 34.6566 34.8930 35.0851 35.4780 36.1689 36.3865 36.4483 36.6917 37.4778 37.6044 37.9359 39.2243 41.1211 41.9726 42.3648 45.1195 46.1627 46.4688 47.3093 47.5982 47.6332 47.8152 47.9035 47.9712 48.0435 48.1284 48.1585 48.2342 48.3061 48.4034 48.4454 48.5174 48.5759 48.6582 48.6864 48.7173 49.0204 49.0604 49.1888 49.4391 50.2845 50.7623 51.6057 51.9737 52.4026 52.6775 52.8726 53.3009 53.8779 53.9558 54.7767 55.5779 56.8548 60.8729 66.2108 66.8563 67.0364 67.8607 68.0705 68.4828 69.0798 69.3108 69.9518 70.0112 72.0009 72.5835 73.7273 74.1022 74.2946 75.2879 75.5702 76.0187 77.1610 81.3937 82.9208 87.9338 88.9697 89.1154 270.3503 687.6201 689.0770 690.2932 693.8491 694.4938 695.7136 697.0194 699.2408 890.3319 891.3097 899.1539 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698015 -0.396335 -0.410537 -0.398566 -0.821857 0.519667 0.528736 0.480350 0.465199 -0.944207 0.475809 -0.907060 0.472972 0.471282 0.471721 -0.866200 0.483935 -0.902094 0.471384 -0.908594 0.469527 0.461664 -0.903750 0.463100 0.467708 -0.893748 0.477148 0.474730 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3020 9.3963 9.4105 9.3986 8.8219 0.4803 0.4713 0.5196 0.5348 8.9442 0.5242 8.9071 0.5270 0.5287 0.5283 8.8662 0.5161 8.9021 0.5286 8.9086 0.5305 0.5383 8.9037 0.5369 0.5323 8.8937 0.5229 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6980 -0.3963 -0.4105 -0.3986 -0.8219 0.5197 0.5287 0.4804 0.4652 -0.9442 0.4758 -0.9071 0.4730 0.4713 0.4717 -0.8662 0.4839 -0.9021 0.4714 -0.9086 0.4695 0.4617 -0.9037 0.4631 0.4677 -0.8937 0.4771 0.4747 3.6742 0.9996 0.9962 0.9993 1.8048 0.7516 0.7338 0.7754 0.7680 1.6266 0.7991 1.6610 0.8030 0.8073 0.7631 1.7332 0.7513 1.6531 0.7963 1.6432 0.8014 0.7730 1.6505 0.7729 0.8013 1.7069 0.7972 0.7590 3.6742 0.9996 0.9962 0.9993 1.8048 0.7516 0.7338 0.7754 0.7680 1.6266 0.7991 1.6610 0.8030 0.8073 0.7631 1.7332 0.7513 1.6531 0.7963 1.6432 0.8014 0.7730 1.6505 0.7729 0.8013 1.7069 0.7972 0.7590 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9676 0.8921 0.9575 0.7854 0.5200 0.4405 0.2250 0.2888 0.7069 0.7690 0.6407 0.6315 0.1548 0.6264 0.7614 0.1752 0.1740 0.7504 0.1177 0.1239 0.6784 0.1771 0.6660 0.7693 0.1354 0.7676 0.6748 0.6176 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011482693 -934.232711668875 -21.89049 19.60877 -2.28172 0.82077 0.55024 1.37101 -8.38338 5.82546 -2.55792 3.69173 9.38363 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9232,-.1498,.7575;2.8301,.1598,1.7642;1.3552,1.0398,.2614;2.5495,-.8295,-.2817;.8766,-1.0331,1.3386;.3893,-.6272,2.1468;.1395,-1.444,.6612;.5513,1.1713,-1.5995;-2.7984,.2603,-3.0775;-.8197,-1.9595,-.1587;-1.5565,-1.3016,-.145;-.3631,.0217,3.2884;-.9434,.6774,2.8205;-.4503,-1.9292,-1.0783;.2715,.5542,3.7809;.1873,1.0089,-2.4804;.7338,1.5233,-3.0845;-2.5841,1.0021,-2.5031;-1.6136,1.0869,-2.5634;-1.8577,1.7148,1.8664;-2.2065,1.1191,1.1691;-1.1838,2.2377,1.4197;.2696,-1.7508,-2.6107;1.1881,-2.0009,-2.4661;.29,-.7735,-2.6509;-2.7182,-.0424,-.0536;-2.7304,.3601,-.9594;-3.6088,-.377,.0972; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.4813418674 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 1.857e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.053 sec Total time needed 0.073 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9232,-.1498,.7575;2.8301,.1598,1.7642;1.3552,1.0398,.2614;2.5495,-.8295,-.2817;.8766,-1.0331,1.3386;.3893,-.6272,2.1468;.1395,-1.444,.6612;.5513,1.1713,-1.5995;-2.7984,.2603,-3.0775;-.8197,-1.9595,-.1587;-1.5565,-1.3016,-.145;-.3631,.0217,3.2884;-.9434,.6774,2.8205;-.4503,-1.9292,-1.0783;.2715,.5542,3.7809;.1873,1.0089,-2.4804;.7338,1.5233,-3.0845;-2.5841,1.0021,-2.5031;-1.6136,1.0869,-2.5634;-1.8577,1.7148,1.8664;-2.2065,1.1191,1.1691;-1.1838,2.2377,1.4197;.2696,-1.7508,-2.6107;1.1881,-2.0009,-2.4661;.29,-.7735,-2.6509;-2.7182,-.0424,-.0536;-2.7304,.3601,-.9594;-3.6088,-.377,.0972; 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 1980 GEPOL Volume 1275.5564 GEPOL Surface-area 948.4202 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31638933 936.48134187 -1870.79773119 -3160.89330865 1290.09557746 -0.08211376 -1862.83697318 928.52058385 2.00624198 56.000014318753 56.000014318753 112.000028637505 -59.254460656983 -5.084667691184 -64.339128348167 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7195 -681.5510 -681.5114 -530.8992 -530.8419 -530.5067 -530.4415 -530.3562 -530.3047 -530.2596 -530.2116 -192.1646 -35.6180 -34.3153 -34.2795 -31.2850 -30.8501 -30.6067 -30.5270 -30.2966 -30.0697 -29.8749 -29.8253 -17.5924 -17.1545 -16.5556 -16.2977 -16.2544 -16.1770 -16.1126 -15.9961 -15.9709 -15.8979 -15.2506 -14.9360 -13.5041 -13.3692 -13.1861 -12.9361 -12.8659 -12.5726 -12.4992 -12.3729 -12.1113 -12.0360 -11.8631 -11.6519 -11.4907 -11.2895 -10.5755 -10.4182 -10.3121 -10.2086 -10.1320 -10.0975 -10.0576 2.7173 3.7107 4.2713 4.5930 4.9614 5.3320 6.1061 6.4083 6.9191 7.5311 7.7706 7.9231 8.0345 8.4402 8.7476 9.2323 9.6586 9.7843 10.4081 10.6531 11.7668 12.8093 13.9967 14.9337 21.4238 22.1876 22.5242 22.9425 23.4048 23.6209 24.0662 24.1053 24.7009 24.8835 25.1145 25.4231 26.2066 26.3575 26.5216 27.0141 27.1520 27.5636 27.7684 28.0569 28.4574 28.8183 29.6789 29.9074 30.1522 30.2968 30.7869 31.0867 31.2844 31.5709 31.8335 32.1340 32.3099 32.4547 32.4908 32.6197 32.8932 33.1508 33.2653 33.7721 33.9501 34.0858 34.6617 34.9098 35.0665 35.5148 36.1989 36.4253 36.5053 36.7295 37.4838 37.6751 37.9447 39.1956 41.0976 42.0078 42.3435 45.0919 46.1537 46.4716 47.3157 47.6119 47.6247 47.8194 47.9107 47.9721 48.0027 48.1363 48.1577 48.2346 48.3018 48.3999 48.4429 48.5063 48.5696 48.6593 48.6881 48.7193 49.0022 49.0557 49.1829 49.4432 50.2588 50.7834 51.6007 52.0608 52.3958 52.6725 52.9063 53.3136 53.8730 53.9665 54.7764 55.5855 56.8715 60.9602 66.4760 66.8529 67.0099 67.8836 68.0569 68.5007 69.0518 69.3222 69.9204 70.0034 71.9794 72.6746 73.7636 74.1147 74.2878 75.2753 75.5708 75.9616 77.1067 81.3332 82.9889 87.8778 88.9559 89.0937 270.3502 687.7017 689.1022 690.3021 693.9110 694.5020 695.7007 696.9826 699.1920 890.2885 891.2975 899.1032 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698296 -0.396650 -0.410210 -0.399581 -0.818945 0.520282 0.528922 0.481036 0.465314 -0.943726 0.475803 -0.906926 0.472924 0.471310 0.471731 -0.868502 0.483465 -0.902336 0.471384 -0.908770 0.469509 0.461464 -0.904103 0.462638 0.467494 -0.893758 0.477207 0.474728 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3017 9.3967 9.4102 9.3996 8.8189 0.4797 0.4711 0.5190 0.5347 8.9437 0.5242 8.9069 0.5271 0.5287 0.5283 8.8685 0.5165 8.9023 0.5286 8.9088 0.5305 0.5385 8.9041 0.5374 0.5325 8.8938 0.5228 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.3967 -0.4102 -0.3996 -0.8189 0.5203 0.5289 0.4810 0.4653 -0.9437 0.4758 -0.9069 0.4729 0.4713 0.4717 -0.8685 0.4835 -0.9023 0.4714 -0.9088 0.4695 0.4615 -0.9041 0.4626 0.4675 -0.8938 0.4772 0.4747 3.6733 0.9991 0.9979 0.9980 1.8090 0.7510 0.7337 0.7762 0.7680 1.6276 0.7991 1.6614 0.8031 0.8071 0.7631 1.7308 0.7518 1.6526 0.7964 1.6430 0.8015 0.7733 1.6499 0.7738 0.8017 1.7069 0.7971 0.7591 3.6733 0.9991 0.9979 0.9980 1.8090 0.7510 0.7337 0.7762 0.7680 1.6276 0.7991 1.6614 0.8031 0.8071 0.7631 1.7308 0.7518 1.6526 0.7964 1.6430 0.8015 0.7733 1.6499 0.7738 0.8017 1.7069 0.7971 0.7591 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9671 0.8874 0.9551 0.7895 0.5198 0.4408 0.2247 0.2886 0.7018 0.7689 0.6412 0.6319 0.1544 0.6267 0.7614 0.1750 0.1734 0.7509 0.1178 0.1251 0.6784 0.1769 0.6657 0.7694 0.1358 0.7674 0.6742 0.6176 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011513848 -934.232828229460 -21.74530 19.47920 -2.26610 0.84172 0.51809 1.35981 -8.20139 5.69420 -2.50719 3.64284 9.25936 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9067,-.1572,.7364;2.8206,.1835,1.7273;1.3155,1.0176,.228;2.5359,-.842,-.2985;.8762,-1.0438,1.337;.3949,-.6317,2.146;.132,-1.4542,.6672;.5619,1.1562,-1.5909;-2.8091,.3009,-3.0724;-.8264,-1.9696,-.1563;-1.5638,-1.3125,-.1437;-.3541,.0299,3.2832;-.9352,.6812,2.8105;-.4481,-1.9329,-1.072;.2816,.5682,3.7682;.1943,1.0087,-2.4737;.7466,1.5225,-3.0727;-2.5777,1.0263,-2.4819;-1.6061,1.0986,-2.5477;-1.8607,1.7123,1.858;-2.2172,1.1102,1.1698;-1.1902,2.2297,1.3997;.3005,-1.7489,-2.5932;1.2191,-1.987,-2.4259;.3099,-.7712,-2.6391;-2.7293,-.0533,-.049;-2.7347,.3621,-.9492;-3.6227,-.3844,.0939; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.3046970353 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 1.857e-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 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9067,-.1572,.7364;2.8206,.1835,1.7273;1.3155,1.0176,.228;2.5359,-.842,-.2985;.8762,-1.0438,1.337;.3949,-.6317,2.146;.132,-1.4542,.6672;.5619,1.1562,-1.5909;-2.8091,.3009,-3.0724;-.8264,-1.9696,-.1563;-1.5638,-1.3125,-.1437;-.3541,.0299,3.2832;-.9352,.6812,2.8105;-.4481,-1.9329,-1.072;.2816,.5682,3.7682;.1943,1.0087,-2.4737;.7466,1.5225,-3.0727;-2.5777,1.0263,-2.4819;-1.6061,1.0986,-2.5477;-1.8607,1.7123,1.858;-2.2172,1.1102,1.1698;-1.1902,2.2297,1.3997;.3005,-1.7489,-2.5932;1.2191,-1.987,-2.4259;.3099,-.7712,-2.6391;-2.7293,-.0533,-.049;-2.7347,.3621,-.9492;-3.6227,-.3844,.0939; 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 1979 GEPOL Volume 1273.8289 GEPOL Surface-area 943.6893 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -934.31709472 938.30469704 -1872.62179176 -3164.50603454 1291.88424278 -0.08107062 -1862.82886593 928.51177120 2.00625229 55.999987405791 55.999987405791 111.999974811582 -59.253146675369 -5.084828883333 -64.337975558702 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7535 -681.5655 -681.5259 -530.9289 -530.8201 -530.5050 -530.4470 -530.3666 -530.3085 -530.2552 -530.2102 -192.1901 -35.6357 -34.3418 -34.2870 -31.3075 -30.8367 -30.6009 -30.5269 -30.2921 -30.0591 -29.8742 -29.8286 -17.6102 -17.1703 -16.5680 -16.3013 -16.2523 -16.1777 -16.1086 -15.9915 -15.9715 -15.8932 -15.2715 -14.9409 -13.5113 -13.3747 -13.1780 -12.9584 -12.8810 -12.5804 -12.4993 -12.3832 -12.1193 -12.0408 -11.8696 -11.6470 -11.5060 -11.3193 -10.5597 -10.4184 -10.3203 -10.2136 -10.1304 -10.0965 -10.0587 2.7363 3.7209 4.2667 4.5966 4.9630 5.3338 6.1444 6.4189 6.9315 7.5456 7.7745 7.9168 8.0446 8.4436 8.7684 9.2448 9.6552 9.7777 10.4027 10.6310 11.7738 12.7582 13.9784 14.8994 21.4177 22.1986 22.5197 22.9317 23.4179 23.6420 24.0576 24.1004 24.6959 24.8829 25.1257 25.4022 26.1993 26.3663 26.5180 26.9840 27.1327 27.5120 27.7579 28.0593 28.4352 28.8729 29.6561 29.8989 30.1583 30.3196 30.7735 31.1184 31.2733 31.6353 31.8147 32.1166 32.2855 32.4370 32.4918 32.6240 32.9294 33.1435 33.2985 33.7623 33.9506 34.2159 34.6620 34.9283 35.0442 35.5840 36.2273 36.4315 36.5777 36.8470 37.4967 37.8174 37.9633 39.1728 41.0761 42.0141 42.3059 45.0639 46.1311 46.4696 47.3235 47.6035 47.6246 47.8352 47.9150 47.9506 47.9800 48.1452 48.1565 48.2352 48.2978 48.3904 48.4477 48.5029 48.5711 48.6625 48.6922 48.7193 48.9829 49.0542 49.1788 49.4516 50.2355 50.7984 51.5738 52.1453 52.3825 52.6679 52.9389 53.3283 53.8644 53.9822 54.7882 55.5942 56.8968 60.9997 66.5850 66.9995 67.0625 67.9182 68.0570 68.4988 69.0354 69.3278 69.8894 69.9826 71.9388 72.8254 73.7924 74.1213 74.2848 75.2676 75.5744 75.9034 77.0521 81.2304 83.0608 87.8368 88.9474 89.0558 270.3366 687.7949 689.1490 690.3118 693.9744 694.5210 695.7013 696.9436 699.1740 890.2321 891.3102 899.0701 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699086 -0.396327 -0.410409 -0.399384 -0.817248 0.520833 0.528905 0.481956 0.465403 -0.942974 0.475893 -0.906729 0.472851 0.471319 0.471791 -0.871377 0.482910 -0.902701 0.471426 -0.908898 0.469442 0.461288 -0.904443 0.462108 0.467175 -0.893892 0.477290 0.474706 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3009 9.3963 9.4104 9.3994 8.8172 0.4792 0.4711 0.5180 0.5346 8.9430 0.5241 8.9067 0.5271 0.5287 0.5282 8.8714 0.5171 8.9027 0.5286 8.9089 0.5306 0.5387 8.9044 0.5379 0.5328 8.8939 0.5227 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6991 -0.3963 -0.4104 -0.3994 -0.8172 0.5208 0.5289 0.4820 0.4654 -0.9430 0.4759 -0.9067 0.4729 0.4713 0.4718 -0.8714 0.4829 -0.9027 0.4714 -0.9089 0.4694 0.4613 -0.9044 0.4621 0.4672 -0.8939 0.4773 0.4747 3.6717 0.9997 0.9989 0.9986 1.8117 0.7504 0.7337 0.7770 0.7679 1.6288 0.7991 1.6618 0.8032 0.8070 0.7630 1.7278 0.7524 1.6520 0.7965 1.6428 0.8017 0.7735 1.6495 0.7750 0.8022 1.7068 0.7969 0.7592 3.6717 0.9997 0.9989 0.9986 1.8117 0.7504 0.7337 0.7770 0.7679 1.6288 0.7991 1.6618 0.8032 0.8070 0.7630 1.7278 0.7524 1.6520 0.7965 1.6428 0.8017 0.7735 1.6495 0.7750 0.8022 1.7068 0.7969 0.7592 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9677 0.8809 0.9538 0.7923 0.5193 0.4410 0.2248 0.2886 0.6955 0.7688 0.6416 0.6324 0.1538 0.6268 0.7614 0.1750 0.1729 0.7515 0.1181 0.1263 0.6781 0.1768 0.6653 0.7694 0.1364 0.7667 0.6737 0.6175 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011554190 -934.232899095233 -21.58591 19.33898 -2.24693 0.89015 0.47280 1.36294 -7.97128 5.52499 -2.44629 3.59036 9.12597 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9061,-.1584,.7321;2.8217,.1863,1.7181;1.3085,1.0141,.2261;2.5335,-.8424,-.3029;.8779,-1.0465,1.3375;.3962,-.6325,2.1456;.1326,-1.4583,.6692;.5584,1.1527,-1.5914;-2.8091,.3136,-3.0712;-.8264,-1.9708,-.1547;-1.5646,-1.3145,-.1419;-.3516,.0314,3.2805;-.9343,.6813,2.8076;-.4478,-1.9344,-1.0699;.2845,.5707,3.7638;.1949,1.0071,-2.4759;.7498,1.5216,-3.0714;-2.5765,1.035,-2.4771;-1.6042,1.1042,-2.5432;-1.8629,1.7101,1.8562;-2.2209,1.1071,1.1696;-1.195,2.2279,1.3949;.3061,-1.7503,-2.5879;1.2239,-1.9833,-2.4103;.3111,-.7729,-2.6364;-2.7314,-.0559,-.0497;-2.7346,.3617,-.9491;-3.6255,-.3855,.0911; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6666763159 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 1.860e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 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" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9061,-.1584,.7321;2.8217,.1863,1.7181;1.3085,1.0141,.2261;2.5335,-.8424,-.3029;.8779,-1.0465,1.3375;.3962,-.6325,2.1456;.1326,-1.4583,.6692;.5584,1.1527,-1.5914;-2.8091,.3136,-3.0712;-.8264,-1.9708,-.1547;-1.5646,-1.3145,-.1419;-.3516,.0314,3.2805;-.9343,.6813,2.8076;-.4478,-1.9344,-1.0699;.2845,.5707,3.7638;.1949,1.0071,-2.4759;.7498,1.5216,-3.0714;-2.5765,1.035,-2.4771;-1.6042,1.1042,-2.5432;-1.8629,1.7101,1.8562;-2.2209,1.1071,1.1696;-1.195,2.2279,1.3949;.3061,-1.7503,-2.5879;1.2239,-1.9833,-2.4103;.3111,-.7729,-2.6364;-2.7314,-.0559,-.0497;-2.7346,.3617,-.9491;-3.6255,-.3855,.0911; 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 1979 GEPOL Volume 1273.3503 GEPOL Surface-area 942.5055 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31721857 938.66667632 -1872.98389488 -3165.22036395 1292.23646907 -0.08090487 -1862.83668285 928.51946428 2.00624408 55.999982151377 55.999982151377 111.999964302755 -59.253910423688 -5.084977038823 -64.338887462512 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7617 -681.5773 -681.5258 -530.9226 -530.8230 -530.5038 -530.4492 -530.3663 -530.3018 -530.2558 -530.2094 -192.1868 -35.6474 -34.3509 -34.2973 -31.3008 -30.8406 -30.6006 -30.5287 -30.2919 -30.0593 -29.8740 -29.8279 -17.6075 -17.1631 -16.5742 -16.3027 -16.2545 -16.1799 -16.1041 -15.9916 -15.9706 -15.8955 -15.2809 -14.9499 -13.5167 -13.3782 -13.1797 -12.9650 -12.8865 -12.5849 -12.4991 -12.3885 -12.1231 -12.0415 -11.8735 -11.6472 -11.5102 -11.3163 -10.5607 -10.4167 -10.3180 -10.2122 -10.1298 -10.0960 -10.0588 2.7387 3.7247 4.2674 4.5973 4.9657 5.3366 6.1527 6.4223 6.9313 7.5514 7.7792 7.9164 8.0570 8.4442 8.7718 9.2513 9.6577 9.7811 10.4115 10.6325 11.7625 12.7655 13.9986 14.9173 21.4161 22.1962 22.5147 22.9295 23.4125 23.6405 24.0531 24.1009 24.6925 24.8805 25.1265 25.4017 26.2050 26.3715 26.5250 26.9803 27.1333 27.5103 27.7625 28.0555 28.4343 28.8799 29.6541 29.8957 30.1576 30.3208 30.7737 31.1216 31.2668 31.6322 31.8109 32.1157 32.2781 32.4347 32.4920 32.6210 32.9369 33.1525 33.3007 33.7622 33.9490 34.2283 34.6652 34.9302 35.0446 35.6030 36.2310 36.4406 36.5928 36.8954 37.5095 37.8622 37.9699 39.1698 41.0772 42.0224 42.3090 45.0756 46.1362 46.4968 47.3320 47.6039 47.6235 47.8304 47.9140 47.9506 47.9792 48.1437 48.1543 48.2327 48.2949 48.3944 48.4469 48.5102 48.5748 48.6642 48.6942 48.7212 49.0037 49.0602 49.1836 49.4528 50.2311 50.7982 51.5702 52.1589 52.3787 52.6743 52.9394 53.3302 53.8615 53.9849 54.7949 55.6054 56.8991 60.9692 66.5979 67.0231 67.1024 67.9299 68.0637 68.4960 69.0410 69.3323 69.8903 69.9805 71.9415 72.8456 73.8136 74.1311 74.2880 75.2706 75.5899 75.9122 77.0691 81.2360 83.0710 87.8739 88.9858 89.0544 270.3536 687.8017 689.1596 690.3188 693.9882 694.5338 695.7063 696.9458 699.1758 890.2325 891.3450 899.0981 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698365 -0.395048 -0.410617 -0.398468 -0.818123 0.520776 0.528757 0.482083 0.465267 -0.943014 0.475975 -0.906778 0.472947 0.471333 0.471873 -0.871566 0.482974 -0.902532 0.471363 -0.908899 0.469442 0.461230 -0.904466 0.462006 0.467139 -0.893971 0.477266 0.474688 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3016 9.3950 9.4106 9.3985 8.8181 0.4792 0.4712 0.5179 0.5347 8.9430 0.5240 8.9068 0.5271 0.5287 0.5281 8.8716 0.5170 8.9025 0.5286 8.9089 0.5306 0.5388 8.9045 0.5380 0.5329 8.8940 0.5227 0.5253 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6984 -0.3950 -0.4106 -0.3985 -0.8181 0.5208 0.5288 0.4821 0.4653 -0.9430 0.4760 -0.9068 0.4729 0.4713 0.4719 -0.8716 0.4830 -0.9025 0.4714 -0.9089 0.4694 0.4612 -0.9045 0.4620 0.4671 -0.8940 0.4773 0.4747 3.6725 1.0013 0.9985 1.0000 1.8107 0.7504 0.7338 0.7769 0.7680 1.6286 0.7990 1.6617 0.8031 0.8070 0.7629 1.7278 0.7524 1.6523 0.7965 1.6428 0.8017 0.7736 1.6496 0.7754 0.8023 1.7067 0.7969 0.7592 3.6725 1.0013 0.9985 1.0000 1.8107 0.7504 0.7338 0.7769 0.7680 1.6286 0.7990 1.6617 0.8031 0.8070 0.7629 1.7278 0.7524 1.6523 0.7965 1.6428 0.8017 0.7736 1.6496 0.7754 0.8023 1.7067 0.7969 0.7592 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9695 0.8801 0.9545 0.7910 0.5192 0.4413 0.2249 0.2884 0.6951 0.7689 0.6417 0.6322 0.1537 0.6266 0.7613 0.1751 0.1730 0.7514 0.1184 0.1264 0.6779 0.1770 0.6652 0.7695 0.1365 0.7665 0.6737 0.6173 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011561847 -934.232924913472 -21.57352 19.32656 -2.24696 0.89829 0.47019 1.36848 -7.92543 5.49155 -2.43389 3.58404 9.10992 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9166,-.1552,.7383;2.8315,.1762,1.7248;1.3221,1.0228,.2449;2.5378,-.8347,-.3001;.8819,-1.0448,1.3396;.3959,-.6302,2.1455;.1371,-1.4543,.6687;.5484,1.1551,-1.599;-2.8045,.3166,-3.0734;-.8216,-1.9681,-.1511;-1.5609,-1.3129,-.1394;-.3533,.0289,3.2774;-.9359,.6805,2.8065;-.4467,-1.9371,-1.0676;.2836,.5648,3.763;.1902,1.004,-2.484;.7453,1.519,-3.0787;-2.5779,1.0391,-2.4794;-1.6051,1.1092,-2.5453;-1.8677,1.7064,1.8577;-2.2227,1.1048,1.1686;-1.202,2.228,1.3982;.2959,-1.7551,-2.587;1.2123,-1.9874,-2.4083;.3014,-.7783,-2.6374;-2.7279,-.0559,-.055;-2.7312,.3625,-.9543;-3.6222,-.3847,.0857; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.1689095236 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 1.855e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.9166,-.1552,.7383;2.8315,.1762,1.7248;1.3221,1.0228,.2449;2.5378,-.8347,-.3001;.8819,-1.0448,1.3396;.3959,-.6302,2.1455;.1371,-1.4543,.6687;.5484,1.1551,-1.599;-2.8045,.3166,-3.0734;-.8216,-1.9681,-.1511;-1.5609,-1.3129,-.1394;-.3533,.0289,3.2774;-.9359,.6805,2.8065;-.4467,-1.9371,-1.0676;.2836,.5648,3.763;.1902,1.004,-2.484;.7453,1.519,-3.0787;-2.5779,1.0391,-2.4794;-1.6051,1.1092,-2.5453;-1.8677,1.7064,1.8577;-2.2227,1.1048,1.1686;-1.202,2.228,1.3982;.2959,-1.7551,-2.587;1.2123,-1.9874,-2.4083;.3014,-.7783,-2.6374;-2.7279,-.0559,-.055;-2.7312,.3625,-.9543;-3.6222,-.3847,.0857; 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 1981 GEPOL Volume 1273.7438 GEPOL Surface-area 943.5644 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31698791 938.16890952 -1872.48589744 -3164.22782739 1291.74192995 -0.08134836 -1862.85561139 928.53862347 2.00622307 55.999989637656 55.999989637656 111.999979275312 -59.256225423268 -5.085199151877 -64.341424575145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7300 -681.5808 -681.5308 -530.8814 -530.8385 -530.5025 -530.4479 -530.3574 -530.3048 -530.2609 -530.2103 -192.1620 -35.6571 -34.3451 -34.3148 -31.2734 -30.8558 -30.6026 -30.5344 -30.2977 -30.0692 -29.8743 -29.8247 -17.5863 -17.1341 -16.5742 -16.3024 -16.2597 -16.1848 -16.0990 -15.9958 -15.9698 -15.9031 -15.2829 -14.9638 -13.5215 -13.3823 -13.1874 -12.9605 -12.8860 -12.5892 -12.4992 -12.3906 -12.1231 -12.0435 -11.8771 -11.6508 -11.5070 -11.2879 -10.5715 -10.4130 -10.3094 -10.2081 -10.1305 -10.0970 -10.0605 2.7321 3.7252 4.2710 4.5978 4.9673 5.3397 6.1448 6.4204 6.9258 7.5568 7.7850 7.9209 8.0741 8.4430 8.7672 9.2585 9.6670 9.7962 10.4374 10.6588 11.7309 12.8193 14.0542 14.9819 21.4173 22.1862 22.5078 22.9304 23.3991 23.6238 24.0512 24.1019 24.6858 24.8793 25.1206 25.4184 26.2175 26.3805 26.5378 26.9939 27.1478 27.5392 27.7812 28.0500 28.4469 28.8533 29.6625 29.8987 30.1590 30.3247 30.7780 31.1018 31.2589 31.5980 31.8244 32.1217 32.2749 32.4382 32.4947 32.6078 32.9223 33.1745 33.2898 33.7650 33.9449 34.1642 34.6677 34.9241 35.0589 35.5965 36.2160 36.4577 36.5983 36.8928 37.5247 37.8164 37.9703 39.1930 41.1064 42.0464 42.3369 45.1151 46.1639 46.5470 47.3456 47.6130 47.6244 47.8152 47.9101 47.9712 47.9850 48.1322 48.1496 48.2285 48.2923 48.4071 48.4471 48.5311 48.5827 48.6662 48.6918 48.7223 49.0380 49.0914 49.1978 49.4562 50.2466 50.7863 51.5856 52.1274 52.3813 52.6876 52.9194 53.3213 53.8586 53.9714 54.8054 55.6204 56.8904 60.8828 66.5955 66.9457 67.1548 67.9290 68.0814 68.5028 69.0749 69.3368 69.9248 69.9969 71.9784 72.7666 73.8357 74.1373 74.2860 75.2983 75.6280 75.9810 77.1439 81.3103 83.0507 87.9823 89.0642 89.0919 270.3937 687.7522 689.1532 690.3295 693.9726 694.5494 695.7246 696.9886 699.2300 890.2839 891.4107 899.1906 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.695926 -0.392624 -0.410553 -0.396765 -0.820888 0.520221 0.528284 0.481741 0.465157 -0.943535 0.476047 -0.906907 0.473130 0.471491 0.471979 -0.869915 0.483345 -0.902520 0.471403 -0.908838 0.469503 0.461242 -0.904231 0.462178 0.467303 -0.894101 0.477279 0.474648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3041 9.3926 9.4106 9.3968 8.8209 0.4798 0.4717 0.5183 0.5348 8.9435 0.5240 8.9069 0.5269 0.5285 0.5280 8.8699 0.5167 8.9025 0.5286 8.9088 0.5305 0.5388 8.9042 0.5378 0.5327 8.8941 0.5227 0.5254 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6959 -0.3926 -0.4106 -0.3968 -0.8209 0.5202 0.5283 0.4817 0.4652 -0.9435 0.4760 -0.9069 0.4731 0.4715 0.4720 -0.8699 0.4833 -0.9025 0.4714 -0.9088 0.4695 0.4612 -0.9042 0.4622 0.4673 -0.8941 0.4773 0.4746 3.6759 1.0043 0.9976 1.0022 1.8070 0.7507 0.7341 0.7764 0.7680 1.6277 0.7990 1.6614 0.8029 0.8069 0.7628 1.7300 0.7520 1.6526 0.7965 1.6430 0.8017 0.7735 1.6501 0.7750 0.8022 1.7065 0.7970 0.7592 3.6759 1.0043 0.9976 1.0022 1.8070 0.7507 0.7341 0.7764 0.7680 1.6277 0.7990 1.6614 0.8029 0.8069 0.7628 1.7300 0.7520 1.6526 0.7965 1.6430 0.8017 0.7735 1.6501 0.7750 0.8022 1.7065 0.7970 0.7592 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9728 0.8832 0.9571 0.7867 0.5193 0.4417 0.2251 0.2883 0.6981 0.7691 0.6415 0.6316 0.1539 0.6262 0.7611 0.1753 0.1736 0.7511 0.1189 0.1259 0.6775 0.1775 0.6651 0.7695 0.1366 0.7664 0.6741 0.6169 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011549009 -934.232926635558 -21.65753 19.40264 -2.25489 0.88306 0.49912 1.38219 -8.00179 5.53632 -2.46547 3.61573 9.19046 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.913,-.1567,.7314;2.8312,.1857,1.7112;1.3085,1.0159,.2348;2.5338,-.8375,-.3064;.8848,-1.0497,1.3402;.3995,-.6321,2.1454;.1371,-1.4586,.6716;.5513,1.1477,-1.5977;-2.8092,.3408,-3.0734;-.823,-1.9718,-.1477;-1.5623,-1.3168,-.1364;-.3495,.0315,3.2738;-.9341,.6801,2.8012;-.4461,-1.939,-1.0636;.2875,.5706,3.7559;.1908,1.002,-2.4831;.7478,1.5165,-3.0766;-2.5747,1.054,-2.4699;-1.6016,1.1174,-2.5384;-1.871,1.7032,1.8545;-2.229,1.099,1.1689;-1.2074,2.2232,1.3899;.3064,-1.758,-2.5785;1.2229,-1.9818,-2.3869;.3047,-.7811,-2.6343;-2.7318,-.0608,-.0556;-2.7318,.364,-.9521;-3.6273,-.3884,.0806; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.7102781018 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 1.856e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.913,-.1567,.7314;2.8312,.1857,1.7112;1.3085,1.0159,.2348;2.5338,-.8375,-.3064;.8848,-1.0497,1.3402;.3995,-.6321,2.1454;.1371,-1.4586,.6716;.5513,1.1477,-1.5977;-2.8092,.3408,-3.0734;-.823,-1.9718,-.1477;-1.5623,-1.3168,-.1364;-.3495,.0315,3.2738;-.9341,.6801,2.8012;-.4461,-1.939,-1.0636;.2875,.5706,3.7559;.1908,1.002,-2.4831;.7478,1.5165,-3.0766;-2.5747,1.054,-2.4699;-1.6016,1.1174,-2.5384;-1.871,1.7032,1.8545;-2.229,1.099,1.1689;-1.2074,2.2232,1.3899;.3064,-1.758,-2.5785;1.2229,-1.9818,-2.3869;.3047,-.7811,-2.6343;-2.7318,-.0608,-.0556;-2.7318,.364,-.9521;-3.6273,-.3884,.0806; 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 1978 GEPOL Volume 1273.0322 GEPOL Surface-area 941.7050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31723583 938.71027810 -1873.02751394 -3165.29732138 1292.26980744 -0.08104577 -1862.84686121 928.52962538 2.00623309 55.999974202295 55.999974202295 111.999948404589 -59.254994001018 -5.085207780873 -64.340201781891 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7418 -681.5863 -681.5364 -530.8929 -530.8336 -530.5010 -530.4490 -530.3598 -530.3063 -530.2632 -530.2109 -192.1735 -35.6626 -34.3537 -34.3198 -31.2743 -30.8508 -30.5988 -30.5333 -30.2942 -30.0636 -29.8718 -29.8228 -17.5870 -17.1298 -16.5752 -16.3004 -16.2582 -16.1841 -16.0940 -15.9913 -15.9674 -15.8996 -15.2895 -14.9673 -13.5266 -13.3858 -13.1858 -12.9682 -12.8919 -12.5930 -12.4981 -12.3970 -12.1261 -12.0451 -11.8800 -11.6487 -11.5139 -11.2971 -10.5673 -10.4108 -10.3096 -10.2077 -10.1287 -10.0967 -10.0602 2.7372 3.7282 4.2681 4.5966 4.9672 5.3387 6.1564 6.4209 6.9264 7.5618 7.7847 7.9213 8.0818 8.4353 8.7774 9.2651 9.6667 9.7967 10.4368 10.6549 11.7142 12.8037 14.0484 14.9708 21.4153 22.1842 22.5035 22.9261 23.3993 23.6278 24.0453 24.0983 24.6813 24.8770 25.1230 25.4132 26.2142 26.3818 26.5391 26.9822 27.1410 27.5178 27.7831 28.0508 28.4402 28.8742 29.6519 29.8975 30.1603 30.3413 30.7693 31.1126 31.2519 31.6139 31.8165 32.1126 32.2597 32.4295 32.4941 32.6142 32.9359 33.1756 33.3016 33.7585 33.9425 34.2060 34.6675 34.9310 35.0521 35.6228 36.2213 36.4600 36.6164 36.9522 37.5255 37.9019 37.9714 39.1855 41.1043 42.0541 42.3254 45.0973 46.1490 46.5355 47.3579 47.6117 47.6219 47.8180 47.9118 47.9594 47.9815 48.1334 48.1479 48.2278 48.2901 48.4055 48.4489 48.5330 48.5859 48.6703 48.6915 48.7223 49.0352 49.0831 49.1983 49.4596 50.2376 50.7890 51.5710 52.1533 52.3688 52.6879 52.9253 53.3230 53.8491 53.9753 54.8149 55.6165 56.8865 60.8578 66.6118 66.9846 67.1716 67.9372 68.0793 68.4722 69.0673 69.3391 69.9107 69.9799 71.9710 72.8028 73.8450 74.1342 74.2896 75.2948 75.6493 75.9613 77.1263 81.2634 83.0551 87.9752 89.0433 89.0905 270.3712 687.7788 689.1731 690.3321 693.9973 694.5550 695.7290 696.9821 699.2284 890.2604 891.4180 899.1831 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696975 -0.392290 -0.410868 -0.396423 -0.821376 0.520298 0.528135 0.481938 0.465142 -0.943363 0.476068 -0.906862 0.473136 0.471444 0.472043 -0.870659 0.483288 -0.902784 0.471526 -0.908852 0.469492 0.461197 -0.904118 0.462075 0.467156 -0.894228 0.477299 0.474609 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3030 9.3923 9.4109 9.3964 8.8214 0.4797 0.4719 0.5181 0.5349 8.9434 0.5239 8.9069 0.5269 0.5286 0.5280 8.8707 0.5167 8.9028 0.5285 8.9089 0.5305 0.5388 8.9041 0.5379 0.5328 8.8942 0.5227 0.5254 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.3923 -0.4109 -0.3964 -0.8214 0.5203 0.5281 0.4819 0.4651 -0.9434 0.4761 -0.9069 0.4731 0.4714 0.4720 -0.8707 0.4833 -0.9028 0.4715 -0.9089 0.4695 0.4612 -0.9041 0.4621 0.4672 -0.8942 0.4773 0.4746 3.6744 1.0050 0.9976 1.0028 1.8068 0.7505 0.7342 0.7767 0.7680 1.6279 0.7990 1.6615 0.8030 0.8069 0.7628 1.7293 0.7521 1.6523 0.7964 1.6430 0.8018 0.7736 1.6504 0.7755 0.8023 1.7064 0.7969 0.7592 3.6744 1.0050 0.9976 1.0028 1.8068 0.7505 0.7342 0.7767 0.7680 1.6279 0.7990 1.6615 0.8030 0.8069 0.7628 1.7293 0.7521 1.6523 0.7964 1.6430 0.8018 0.7736 1.6504 0.7755 0.8023 1.7064 0.7969 0.7592 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9734 0.8811 0.9567 0.7862 0.5191 0.4419 0.2253 0.2883 0.6964 0.7692 0.6417 0.6315 0.1536 0.6260 0.7611 0.1755 0.1737 0.7511 0.1195 0.1259 0.6769 0.1777 0.6649 0.7695 0.1369 0.7660 0.6743 0.6166 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011562251 -934.232951256434 -21.62033 19.36733 -2.25300 0.89437 0.49531 1.38968 -7.92778 5.47380 -2.45398 3.60961 9.17490 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8139,.365,-3.0764;-.8221,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0322,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5725,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6581518401 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 1.857e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8139,.365,-3.0764;-.8221,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0322,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5725,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1976 GEPOL Volume 1273.0818 GEPOL Surface-area 941.1041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31726956 938.65815184 -1872.97542140 -3165.19217270 1292.21675130 -0.08106181 -1862.83775318 928.52048363 2.00624304 55.999960870873 55.999960870873 111.999921741746 -59.253732073530 -5.085110486139 -64.338842559668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7457 -681.5905 -681.5388 -530.8968 -530.8378 -530.4997 -530.4485 -530.3602 -530.3033 -530.2706 -530.2115 -192.1803 -35.6610 -34.3546 -34.3202 -31.2706 -30.8511 -30.5970 -30.5317 -30.2911 -30.0594 -29.8692 -29.8193 -17.5828 -17.1218 -16.5720 -16.2961 -16.2576 -16.1822 -16.0873 -15.9872 -15.9644 -15.8985 -15.2887 -14.9673 -13.5314 -13.3878 -13.1871 -12.9698 -12.8923 -12.5947 -12.4952 -12.4032 -12.1269 -12.0436 -11.8804 -11.6473 -11.5168 -11.3001 -10.5673 -10.4089 -10.3084 -10.2064 -10.1272 -10.0964 -10.0594 2.7354 3.7288 4.2651 4.5898 4.9666 5.3367 6.1550 6.4140 6.9187 7.5566 7.7856 7.9235 8.0894 8.4190 8.7810 9.2705 9.6664 9.7982 10.4316 10.6520 11.6958 12.7987 14.0401 14.9609 21.4128 22.1782 22.5022 22.9238 23.3941 23.6259 24.0400 24.0964 24.6755 24.8748 25.1220 25.4126 26.2139 26.3767 26.5463 26.9789 27.1421 27.4988 27.7939 28.0515 28.4397 28.8816 29.6430 29.8985 30.1585 30.3560 30.7586 31.1089 31.2490 31.6053 31.8166 32.0991 32.2472 32.4257 32.4970 32.6145 32.9344 33.1825 33.3040 33.7465 33.9389 34.2028 34.6695 34.9276 35.0513 35.6325 36.2109 36.4582 36.6258 36.9925 37.5220 37.9535 37.9587 39.1802 41.1085 42.0582 42.3219 45.0881 46.1332 46.5095 47.3747 47.6094 47.6203 47.8102 47.9102 47.9504 47.9819 48.1301 48.1449 48.2249 48.2869 48.4073 48.4473 48.5324 48.5894 48.6743 48.6897 48.7216 49.0289 49.0718 49.2006 49.4586 50.2322 50.7906 51.5650 52.1509 52.3559 52.6883 52.9182 53.3188 53.8362 53.9724 54.8256 55.6076 56.8603 60.8218 66.5826 66.9487 67.1603 67.9394 68.0834 68.4036 69.0633 69.3411 69.8997 69.9649 71.9717 72.7842 73.8376 74.1311 74.3007 75.3026 75.6785 75.9363 77.1150 81.2287 83.0344 87.9743 89.0245 89.0772 270.3426 687.7684 689.1768 690.3324 693.9964 694.5490 695.7388 696.9779 699.2250 890.2473 891.4113 899.1797 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698096 -0.392464 -0.411133 -0.396579 -0.821834 0.520290 0.527998 0.481935 0.465068 -0.943379 0.476140 -0.906947 0.473251 0.471265 0.472067 -0.870361 0.483357 -0.903054 0.471641 -0.908876 0.469561 0.461175 -0.903859 0.461982 0.467088 -0.894336 0.477305 0.474601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3019 9.3925 9.4111 9.3966 8.8218 0.4797 0.4720 0.5181 0.5349 8.9434 0.5239 8.9069 0.5267 0.5287 0.5279 8.8704 0.5166 8.9031 0.5284 8.9089 0.5304 0.5388 8.9039 0.5380 0.5329 8.8943 0.5227 0.5254 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6981 -0.3925 -0.4111 -0.3966 -0.8218 0.5203 0.5280 0.4819 0.4651 -0.9434 0.4761 -0.9069 0.4733 0.4713 0.4721 -0.8704 0.4834 -0.9031 0.4716 -0.9089 0.4696 0.4612 -0.9039 0.4620 0.4671 -0.8943 0.4773 0.4746 3.6730 1.0050 0.9973 1.0027 1.8066 0.7504 0.7344 0.7765 0.7681 1.6279 0.7989 1.6614 0.8029 0.8069 0.7627 1.7298 0.7520 1.6520 0.7964 1.6430 0.8017 0.7736 1.6509 0.7758 0.8023 1.7062 0.7970 0.7593 3.6730 1.0050 0.9973 1.0027 1.8066 0.7504 0.7344 0.7765 0.7681 1.6279 0.7989 1.6614 0.8029 0.8069 0.7627 1.7298 0.7520 1.6520 0.7964 1.6430 0.8017 0.7736 1.6509 0.7758 0.8023 1.7062 0.7970 0.7593 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9733 0.8811 0.9559 0.7855 0.5190 0.4423 0.2253 0.2880 0.6968 0.7692 0.6417 0.6315 0.1535 0.6256 0.7610 0.1758 0.1739 0.7510 0.1202 0.1254 0.6762 0.1780 0.6646 0.7696 0.1371 0.7656 0.6749 0.6163 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011562304 -934.232960027273 -21.64170 19.37170 -2.27000 0.88890 0.51784 1.40675 -7.92159 5.45886 -2.46273 3.63276 9.23373 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8139,.365,-3.0764;-.8221,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0322,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5725,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.6581518401 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 1.857e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:1.915,-.1551,.7304;2.8368,.1879,1.7074;1.3049,1.0168,.2383;2.533,-.8329,-.3113;.8906,-1.0526,1.3414;.4039,-.6336,2.1457;.1416,-1.461,.6736;.5479,1.1439,-1.5992;-2.8139,.365,-3.0764;-.8221,-1.9726,-.1432;-1.5615,-1.3176,-.1328;-.3465,.0322,3.2707;-.9337,.678,2.7972;-.4474,-1.9417,-1.0605;.2897,.5743,3.7507;.1892,.9959,-2.485;.7464,1.5107,-3.0785;-2.5725,1.0691,-2.4643;-1.599,1.1261,-2.534;-1.8753,1.6972,1.8532;-2.2334,1.0924,1.168;-1.2162,2.2212,1.3861;.3102,-1.7662,-2.5735;1.2273,-1.9795,-2.368;.3,-.7895,-2.6366;-2.7337,-.0641,-.0594;-2.7309,.3662,-.9534;-3.63,-.3914,.0724; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1976 GEPOL Volume 1273.0818 GEPOL Surface-area 941.1041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31723755 938.65815184 -1872.97538939 -3165.19020819 1292.21481880 -0.08106054 -1862.83567907 928.51844152 2.00624521 55.999960873566 55.999960873566 111.999921747133 -59.253672951670 -5.085108375727 -64.338781327398 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7463 -681.5924 -681.5372 -530.8910 -530.8360 -530.5009 -530.4501 -530.3584 -530.2969 -530.2643 -530.2097 -192.1792 -35.6609 -34.3550 -34.3198 -31.2692 -30.8503 -30.5967 -30.5315 -30.2895 -30.0579 -29.8687 -29.8184 -17.5820 -17.1206 -16.5715 -16.2958 -16.2577 -16.1823 -16.0862 -15.9862 -15.9636 -15.8978 -15.2885 -14.9671 -13.5311 -13.3872 -13.1863 -12.9697 -12.8922 -12.5940 -12.4949 -12.4023 -12.1267 -12.0425 -11.8804 -11.6465 -11.5168 -11.2990 -10.5665 -10.4088 -10.3078 -10.2052 -10.1257 -10.0952 -10.0589 2.7357 3.7290 4.2653 4.5903 4.9668 5.3370 6.1554 6.4141 6.9189 7.5568 7.7858 7.9240 8.0896 8.4194 8.7814 9.2708 9.6667 9.7986 10.4323 10.6523 11.6968 12.7991 14.0407 14.9612 21.4130 22.1786 22.5026 22.9242 23.3944 23.6264 24.0403 24.0967 24.6759 24.8752 25.1228 25.4130 26.2145 26.3776 26.5468 26.9793 27.1425 27.4995 27.7944 28.0517 28.4401 28.8821 29.6435 29.8989 30.1590 30.3567 30.7591 31.1093 31.2493 31.6059 31.8170 32.0993 32.2478 32.4267 32.4969 32.6147 32.9346 33.1830 33.3042 33.7466 33.9393 34.2032 34.6699 34.9278 35.0515 35.6331 36.2111 36.4583 36.6260 36.9928 37.5222 37.9540 37.9588 39.1806 41.1089 42.0586 42.3227 45.0886 46.1334 46.5099 47.3753 47.6098 47.6208 47.8106 47.9109 47.9513 47.9823 48.1307 48.1453 48.2255 48.2870 48.4076 48.4478 48.5334 48.5907 48.6751 48.6907 48.7222 49.0294 49.0724 49.2016 49.4591 50.2329 50.7910 51.5656 52.1513 52.3568 52.6887 52.9189 53.3193 53.8364 53.9730 54.8260 55.6081 56.8608 60.8229 66.5831 66.9492 67.1609 67.9401 68.0841 68.4047 69.0636 69.3411 69.8999 69.9655 71.9721 72.7847 73.8388 74.1318 74.3013 75.3027 75.6786 75.9367 77.1157 81.2298 83.0355 87.9745 89.0250 89.0775 270.3436 687.7709 689.1789 690.3341 693.9997 694.5517 695.7395 696.9795 699.2287 890.2467 891.4115 899.1793 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698102 -0.392458 -0.411147 -0.396605 -0.821755 0.520271 0.527974 0.481926 0.465035 -0.943363 0.476135 -0.906976 0.473259 0.471247 0.472074 -0.870341 0.483348 -0.902973 0.471608 -0.908850 0.469555 0.461163 -0.903777 0.461938 0.467064 -0.894363 0.477303 0.474606 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3019 9.3925 9.4111 9.3966 8.8218 0.4797 0.4720 0.5181 0.5350 8.9434 0.5239 8.9070 0.5267 0.5288 0.5279 8.8703 0.5167 8.9030 0.5284 8.9088 0.5304 0.5388 8.9038 0.5381 0.5329 8.8944 0.5227 0.5254 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6981 -0.3925 -0.4111 -0.3966 -0.8218 0.5203 0.5280 0.4819 0.4650 -0.9434 0.4761 -0.9070 0.4733 0.4712 0.4721 -0.8703 0.4833 -0.9030 0.4716 -0.9088 0.4696 0.4612 -0.9038 0.4619 0.4671 -0.8944 0.4773 0.4746 3.6730 1.0050 0.9973 1.0027 1.8067 0.7504 0.7344 0.7765 0.7681 1.6279 0.7989 1.6614 0.8029 0.8070 0.7627 1.7299 0.7520 1.6520 0.7964 1.6431 0.8017 0.7736 1.6510 0.7759 0.8023 1.7062 0.7970 0.7593 3.6730 1.0050 0.9973 1.0027 1.8067 0.7504 0.7344 0.7765 0.7681 1.6279 0.7989 1.6614 0.8029 0.8070 0.7627 1.7299 0.7520 1.6520 0.7964 1.6431 0.8017 0.7736 1.6510 0.7759 0.8023 1.7062 0.7970 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9733 0.8811 0.9559 0.7855 0.5191 0.4423 0.2253 0.2880 0.6968 0.7693 0.6417 0.6315 0.1535 0.6256 0.7610 0.1758 0.1739 0.7511 0.1202 0.1254 0.6762 0.1780 0.6646 0.7696 0.1371 0.7656 0.6749 0.6163 0.7577 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 22 15 16 15 18 15 24 17 18 17 26 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011562304 -934.232928016888 -21.64170 19.37172 -2.26998 0.88890 0.51773 1.40664 -7.92159 5.45888 -2.46271 3.63268 9.23355