Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3325,2.72,.7721;.9104,-1.3335,.229;1.1913,1.4115,.9816;.756,.2022,2.8265;-1.8799,1.8103,-.4968;-.7692,1.6918,2.045;1.1687,-2.7636,.0528;2.62,-2.833,-.4722;3.1706,-1.4979,-.0706;2.0948,-.7051,.2948;.1416,-3.2942,-.922;1.0455,-3.4126,1.4202;4.4523,-.981,-.0542;2.2735,.6106,.6845;4.6383,.344,.3349;3.5565,1.1346,.7048;-.9046,1.3442,-1.483;-3.0458,.9508,-.2893;-1.4941,1.1799,-2.8754;-2.7118,-.4965,.0625;-.4266,.7342,-3.8681;-3.937,-1.3068,.4719;.4132,1.031,2.0124;-.966,.5855,-5.2818;-4.9925,-1.4269,-.6184;-1.6909,1.324,3.1133;2.6494,-2.9533,-1.5589;3.1613,-3.6739,-.0374;.1947,-2.7713,-1.8781;-.8707,-3.1937,-.5263;.3217,-4.353,-1.1083;1.2128,-4.4869,1.3385;.0514,-3.258,1.8419;1.7827,-3.0145,2.1203;5.2986,-1.5913,-.342;5.6337,.7659,.3577;3.7057,2.1628,1.0092;-.4483,.3987,-1.1767;-.1038,2.083,-1.5269;-3.6575,.9793,-1.1943;-3.6505,1.3986,.5019;-2.3014,.4414,-2.8704;-1.9339,2.1261,-3.2039;-2.2347,-.9852,-.7931;-1.9815,-.5213,.8751;.0003,-.2175,-3.5363;.3969,1.4543,-3.8654;-3.6052,-2.3074,.7601;-4.3833,-.8651,1.3683;-1.3787,1.5269,-5.6491;-1.7609,-.161,-5.3269;-.1847,.2758,-5.9769;-5.788,-2.1113,-.3213;-4.5592,-1.8087,-1.5452;-5.4609,-.4683,-.8451;-2.5597,1.9715,3.0564;-1.2304,1.4648,4.0898;-2.0257,.2898,3.0275; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2817.7867596770 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 20 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-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.246e-06 Time for diagonalization 0.556 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.838 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3325,2.72,.7721;.9104,-1.3335,.229;1.1913,1.4115,.9816;.756,.2022,2.8265;-1.8799,1.8103,-.4968;-.7692,1.6918,2.0449;1.1687,-2.7636,.0528;2.62,-2.833,-.4722;3.1706,-1.4979,-.0706;2.0948,-.7051,.2948;.1416,-3.2942,-.922;1.0455,-3.4126,1.4202;4.4523,-.981,-.0542;2.2735,.6106,.6845;4.6383,.344,.3349;3.5565,1.1346,.7048;-.9046,1.3442,-1.483;-3.0458,.9508,-.2893;-1.4941,1.1799,-2.8754;-2.7118,-.4965,.0625;-.4266,.7342,-3.8681;-3.937,-1.3068,.4719;.4132,1.031,2.0124;-.966,.5855,-5.2818;-4.9925,-1.4269,-.6184;-1.6909,1.324,3.1133;2.6494,-2.9533,-1.5589;3.1613,-3.6739,-.0374;.1947,-2.7713,-1.8781;-.8707,-3.1937,-.5263;.3217,-4.353,-1.1083;1.2128,-4.4869,1.3385;.0514,-3.258,1.8419;1.7827,-3.0145,2.1203;5.2986,-1.5913,-.342;5.6337,.7659,.3577;3.7057,2.1628,1.0092;-.4483,.3987,-1.1767;-.1038,2.083,-1.5269;-3.6575,.9793,-1.1943;-3.6505,1.3986,.5019;-2.3014,.4414,-2.8704;-1.9339,2.1261,-3.2039;-2.2347,-.9852,-.7931;-1.9815,-.5213,.8751;.0003,-.2175,-3.5363;.3969,1.4543,-3.8654;-3.6052,-2.3074,.7601;-4.3833,-.8651,1.3683;-1.3787,1.5269,-5.6491;-1.7609,-.161,-5.3269;-.1847,.2758,-5.9769;-5.788,-2.1113,-.3213;-4.5592,-1.8087,-1.5452;-5.4609,-.4683,-.8451;-2.5597,1.9715,3.0564;-1.2304,1.4648,4.0898;-2.0257,.2898,3.0275; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.3325,2.72,.7721;.9104,-1.3335,.229;1.1913,1.4115,.9816;.756,.2022,2.8265;-1.8799,1.8103,-.4968;-.7692,1.6918,2.045;1.1687,-2.7636,.0528;2.62,-2.833,-.4722;3.1706,-1.4979,-.0706;2.0948,-.7051,.2948;.1416,-3.2942,-.922;1.0455,-3.4126,1.4202;4.4523,-.981,-.0542;2.2735,.6106,.6845;4.6383,.344,.3349;3.5565,1.1346,.7048;-.9046,1.3442,-1.483;-3.0458,.9508,-.2893;-1.4941,1.1799,-2.8754;-2.7118,-.4965,.0625;-.4266,.7342,-3.8681;-3.937,-1.3068,.4719;.4132,1.031,2.0124;-.966,.5855,-5.2818;-4.9925,-1.4269,-.6184;-1.6909,1.324,3.1133;2.6494,-2.9533,-1.5589;3.1613,-3.6739,-.0374;.1947,-2.7713,-1.8781;-.8707,-3.1937,-.5263;.3217,-4.353,-1.1083;1.2128,-4.4869,1.3385;.0514,-3.258,1.8419;1.7827,-3.0145,2.1203;5.2986,-1.5913,-.342;5.6337,.7659,.3577;3.7057,2.1628,1.0092;-.4483,.3987,-1.1767;-.1038,2.083,-1.5269;-3.6575,.9793,-1.1943;-3.6505,1.3986,.5019;-2.3014,.4414,-2.8704;-1.9339,2.1261,-3.2039;-2.2347,-.9852,-.7931;-1.9815,-.5213,.8751;.0003,-.2175,-3.5363;.3969,1.4543,-3.8654;-3.6052,-2.3074,.7601;-4.3833,-.8651,1.3683;-1.3787,1.5269,-5.6491;-1.7609,-.161,-5.3269;-.1847,.2758,-5.9769;-5.788,-2.1113,-.3213;-4.5592,-1.8087,-1.5452;-5.4609,-.4683,-.8451;-2.5597,1.9715,3.0564;-1.2304,1.4648,4.0898;-2.0257,.2898,3.0275; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 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 3388 GEPOL Volume 2779.8773 GEPOL Surface-area 1587.4138 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.91100833 2817.78675968 -4332.69776801 -7674.60406228 3341.90629427 -0.03205510 -3024.00842251 1509.09741417 2.00385237 102.999848650128 102.999848650128 205.999697300256 -129.016724977626 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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154.9751 155.1054 155.2427 155.3167 155.4743 155.5274 155.7840 155.9553 156.3726 156.5302 156.8713 156.9927 157.6377 157.7104 157.9450 158.0728 158.1878 158.2496 158.4906 158.6010 158.6866 158.9685 159.1077 159.1874 159.4050 159.6898 159.8481 160.1934 160.2470 160.4206 160.9139 161.2576 161.5423 161.9778 162.7787 162.9552 163.4268 163.7739 163.9572 164.2876 164.3898 165.0430 166.0769 167.3965 168.4161 169.2005 170.3351 172.3261 172.9490 176.2106 177.4289 177.8072 178.6365 181.0091 182.1175 186.5003 187.0105 188.2634 188.8548 189.3310 189.4910 190.4941 192.3047 192.4962 193.5139 194.3608 195.5471 196.2955 196.8913 198.3160 204.0057 205.0705 206.3092 207.0893 208.7039 249.7479 255.7191 262.0193 549.6835 617.7757 624.4733 632.9684 633.5581 634.7716 638.0585 639.2577 639.8445 640.6367 642.2239 642.8752 643.2606 644.2474 645.4760 646.1978 646.8644 647.6750 648.0470 651.1677 657.0926 893.3613 897.4395 1199.2792 1212.1431 1217.3859 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.009892 -0.371180 -0.317656 -0.508418 -0.142105 -0.165804 0.367088 -0.113225 -0.115646 0.314857 -0.322137 -0.334928 -0.188160 0.086413 -0.155075 -0.216725 -0.073035 -0.110766 -0.107572 -0.130664 -0.076610 -0.103813 0.486677 -0.286189 -0.277700 -0.167189 0.091358 0.101139 0.101640 0.099658 0.116585 0.106217 0.101208 0.110291 0.152659 0.158945 0.150688 0.046854 0.098638 0.109001 0.104305 0.066820 0.068636 0.071890 0.072102 0.056733 0.061457 0.070482 0.062003 0.079721 0.080093 0.091092 0.093300 0.081549 0.081859 0.100947 0.120722 0.111080 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 15.9901 8.3712 8.3177 8.5084 7.1421 7.1658 5.6329 6.1132 6.1156 5.6851 6.3221 6.3349 6.1882 5.9136 6.1551 6.2167 6.0730 6.1108 6.1076 6.1307 6.0766 6.1038 5.5133 6.2862 6.2777 6.1672 0.9086 0.8989 0.8984 0.9003 0.8834 0.8938 0.8988 0.8897 0.8473 0.8411 0.8493 0.9531 0.9014 0.8910 0.8957 0.9332 0.9314 0.9281 0.9279 0.9433 0.9385 0.9295 0.9380 0.9203 0.9199 0.9089 0.9067 0.9185 0.9181 0.8991 0.8793 0.8889 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 -0.3712 -0.3177 -0.5084 -0.1421 -0.1658 0.3671 -0.1132 -0.1156 0.3149 -0.3221 -0.3349 -0.1882 0.0864 -0.1551 -0.2167 -0.0730 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7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.034473656 -1514.945481986940 -24.44122 23.85130 -0.58992 -20.55481 18.94967 -1.60514 -21.98064 20.50664 -1.47399 2.25768 5.73857