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 S O N 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 1 2 3 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 5 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.271,-.2725,.1753;-.7869,1.8837,-.8915;-2.2763,.5153,.1222;-3.3772,1.4333,-.153;-2.6093,-.691,.8651;-3.5334,2.5226,.9;-3.2664,-1.774,.0182;-1.0425,.8607,-.2726;-4.6949,3.446,.5673;-2.378,-2.3544,-1.0701;1.6956,.5842,-.5716;2.9103,-.2434,-.2775;3.2458,-1.3217,-1.0927;3.7071,.0422,.8274;4.3668,-2.0914,-.8162;4.8302,-.7253,1.1045;5.1632,-1.7935,.2826;-4.2913,.8404,-.2037;-3.2468,1.8751,-1.1411;-3.2829,-.4013,1.6746;-1.7203,-1.0871,1.3585;-3.6944,2.0612,1.8779;-2.6094,3.1007,.9726;-3.5779,-2.5678,.7011;-4.1858,-1.3817,-.4244;-5.6352,2.896,.5002;-4.8176,4.2159,1.3289;-4.5391,3.9505,-.3879;-2.0516,-1.5959,-1.7825;-1.4859,-2.8227,-.6532;-2.9162,-3.1162,-1.6347;1.5345,.6774,-1.6446;1.7876,1.5796,-.1405;2.629,-1.5554,-1.9527;3.4511,.8758,1.4706;4.6206,-2.9226,-1.4613;5.447,-.487,1.9613;6.0403,-2.3909,.4954; 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 1066 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 832 ENuc 1313.0389711708 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 8.367e-06 Time for diagonalization 0.269 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.416 sec 16 8 7 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 1 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.271,-.2725,.1753;-.7869,1.8837,-.8915;-2.2763,.5153,.1222;-3.3772,1.4333,-.153;-2.6093,-.691,.8651;-3.5334,2.5226,.9;-3.2664,-1.774,.0182;-1.0425,.8607,-.2726;-4.6949,3.446,.5673;-2.378,-2.3544,-1.0701;1.6956,.5842,-.5716;2.9103,-.2434,-.2775;3.2458,-1.3217,-1.0927;3.7071,.0422,.8274;4.3668,-2.0914,-.8162;4.8302,-.7253,1.1045;5.1632,-1.7935,.2826;-4.2913,.8404,-.2037;-3.2468,1.8751,-1.1411;-3.2829,-.4013,1.6746;-1.7203,-1.0871,1.3585;-3.6944,2.0612,1.8779;-2.6094,3.1007,.9726;-3.5779,-2.5678,.7011;-4.1858,-1.3817,-.4244;-5.6352,2.896,.5002;-4.8176,4.2159,1.3289;-4.5391,3.9505,-.3879;-2.0516,-1.5959,-1.7825;-1.4859,-2.8227,-.6532;-2.9162,-3.1162,-1.6347;1.5345,.6774,-1.6446;1.7876,1.5796,-.1405;2.629,-1.5554,-1.9527;3.4511,.8758,1.4706;4.6206,-2.9226,-1.4613;5.447,-.487,1.9613;6.0403,-2.3909,.4954; 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" 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.271,-.2725,.1753;-.7869,1.8837,-.8915;-2.2763,.5153,.1222;-3.3772,1.4333,-.153;-2.6093,-.691,.8651;-3.5334,2.5226,.9;-3.2664,-1.774,.0182;-1.0425,.8607,-.2726;-4.6949,3.446,.5673;-2.378,-2.3544,-1.0701;1.6956,.5842,-.5716;2.9103,-.2434,-.2775;3.2458,-1.3217,-1.0927;3.7071,.0422,.8274;4.3668,-2.0914,-.8162;4.8302,-.7253,1.1045;5.1632,-1.7935,.2826;-4.2913,.8404,-.2037;-3.2468,1.8751,-1.1411;-3.2829,-.4013,1.6746;-1.7203,-1.0871,1.3585;-3.6944,2.0612,1.8779;-2.6094,3.1007,.9726;-3.5779,-2.5678,.7011;-4.1858,-1.3817,-.4244;-5.6352,2.896,.5002;-4.8176,4.2159,1.3289;-4.5391,3.9505,-.3879;-2.0516,-1.5959,-1.7825;-1.4859,-2.8227,-.6532;-2.9162,-3.1162,-1.6347;1.5345,.6774,-1.6446;1.7876,1.5796,-.1405;2.629,-1.5554,-1.9527;3.4511,.8758,1.4706;4.6206,-2.9226,-1.4613;5.447,-.487,1.9613;6.0403,-2.3909,.4954; 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 2212 GEPOL Volume 1922.3115 GEPOL Surface-area 1087.9283 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1074.41234198 1313.03897117 -2387.45131315 -4074.61418998 1687.16287682 -0.02558679 -2144.96395218 1070.55161020 2.00360630 67.999953901294 67.999953901294 135.999907802589 -87.039401503487 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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105.7066 105.8183 105.8959 106.0752 106.1519 106.5164 106.8364 106.8716 106.9924 107.1264 107.3082 107.5360 107.7901 107.9728 108.0231 108.2017 108.6399 108.7477 108.9781 109.0971 109.3016 109.4838 109.7121 109.7490 109.9938 110.1733 110.5818 110.6925 110.8525 111.1527 111.2410 111.6802 111.9343 112.0961 112.3517 112.5553 112.7080 112.8845 113.1610 113.3782 113.5779 113.7379 113.9160 114.0732 114.3190 114.4073 114.9102 115.0197 115.2976 115.4567 115.5342 115.5540 115.5803 115.7804 115.8718 116.1542 116.5404 116.8399 116.9358 117.2279 117.5223 117.8208 117.8722 117.9697 118.2640 118.4495 118.5249 118.6447 118.8588 118.9704 119.1447 119.3023 119.4454 119.8590 120.1185 120.3035 120.4075 120.6023 120.6822 120.7123 121.0975 121.1158 121.7348 121.8298 122.0923 122.2251 122.7894 123.1404 123.4992 124.0816 124.4916 124.9101 125.0128 125.4099 125.5801 126.2898 126.5026 126.6350 127.0701 127.5690 127.7498 128.1325 128.5865 128.7793 128.9629 129.0778 129.3151 129.4479 129.8445 130.0715 130.7660 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