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 S O N 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 1 2 3 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 5 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3165,1.268,.4287;-1.3122,-1.3483,.7322;.7408,-.3779,.7379;1.5659,.8072,.5527;1.4246,-1.6392,1.0016;1.8236,1.1912,-.9007;2.1078,-2.2537,-.2136;-.6019,-.3618,.6489;2.6406,2.4702,-.9897;1.166,-2.5536,-1.368;-3.0764,.8529,.3011;-3.4845,.3403,-1.0648;2.5175,.6093,1.0495;1.1277,1.6521,1.0921;.7052,-2.3426,1.4166;2.1672,-1.4522,1.7807;2.3513,.3797,-1.4061;.8751,1.3244,-1.4249;2.9208,-1.6063,-.5528;2.5843,-3.1783,.1233;3.6075,2.3634,-.494;2.8332,2.7416,-2.0279;2.1199,3.3082,-.5223;1.7045,-3.0208,-2.1936;.3686,-3.2354,-1.0681;.6988,-1.6482,-1.7588;-3.3349,.1543,1.0946;-3.5855,1.7916,.5256;-2.9674,-.5824,-1.3232;-4.5567,.135,-1.0762;-3.2784,1.0761,-1.8419; 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 799 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 649 ENuc 883.0953285411 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 8.114e-05 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.077 sec Total time needed 0.232 sec 16 8 7 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 1 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3165,1.268,.4287;-1.3122,-1.3483,.7322;.7408,-.3779,.7379;1.5659,.8072,.5527;1.4246,-1.6392,1.0016;1.8236,1.1912,-.9007;2.1078,-2.2537,-.2136;-.6019,-.3618,.6489;2.6406,2.4702,-.9897;1.166,-2.5536,-1.368;-3.0764,.8529,.3011;-3.4845,.3403,-1.0648;2.5175,.6093,1.0495;1.1277,1.6521,1.0921;.7052,-2.3426,1.4166;2.1672,-1.4522,1.7807;2.3513,.3797,-1.4061;.8751,1.3244,-1.4249;2.9208,-1.6063,-.5528;2.5843,-3.1783,.1233;3.6075,2.3634,-.494;2.8332,2.7416,-2.0279;2.1199,3.3082,-.5223;1.7045,-3.0208,-2.1936;.3686,-3.2354,-1.0681;.6988,-1.6482,-1.7588;-3.3349,.1543,1.0946;-3.5855,1.7916,.5256;-2.9674,-.5824,-1.3232;-4.5567,.135,-1.0762;-3.2784,1.0761,-1.8419; 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 "1-OCTANOL" 170.1674 AuxInfo=1/0/N:9,10,12,6,7,11,4,5,8,3,2,1/E:(1,2)(4,5)(7,8)/CRV:9.3,11.1/rA:31nSO1NCCCCC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-1.3165,1.268,.4287;-1.3122,-1.3483,.7322;.7408,-.3779,.7379;1.5659,.8072,.5527;1.4246,-1.6392,1.0016;1.8236,1.1912,-.9007;2.1078,-2.2537,-.2136;-.6019,-.3618,.6489;2.6406,2.4702,-.9897;1.166,-2.5536,-1.368;-3.0764,.8529,.3011;-3.4845,.3403,-1.0648;2.5175,.6093,1.0495;1.1277,1.6521,1.0921;.7052,-2.3426,1.4166;2.1672,-1.4522,1.7807;2.3513,.3797,-1.4061;.8751,1.3244,-1.4249;2.9208,-1.6063,-.5528;2.5843,-3.1783,.1233;3.6075,2.3634,-.494;2.8332,2.7416,-2.0279;2.1199,3.3082,-.5223;1.7045,-3.0208,-2.1936;.3686,-3.2354,-1.0681;.6988,-1.6482,-1.7588;-3.3349,.1543,1.0946;-3.5855,1.7916,.5256;-2.9674,-.5824,-1.3232;-4.5567,.135,-1.0762;-3.2784,1.0761,-1.8419; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1820 GEPOL Volume 1512.5290 GEPOL Surface-area 874.8345 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -882.67537137 883.09532854 -1765.77069991 -2960.28863375 1194.51793384 -0.01570249 -1762.32697338 879.65160202 2.00343746 51.999992743805 51.999992743805 103.999985487611 -67.801950888830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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109.2387 109.5183 109.8079 109.8947 110.3951 110.5309 110.6763 110.8428 110.9260 111.4727 111.8256 112.0669 112.1164 112.3799 112.9149 113.1521 113.2644 113.5783 113.6390 113.9609 114.0510 114.1971 114.6035 114.6627 114.9429 115.0474 115.2434 115.4685 115.6465 115.8370 116.2089 116.3398 116.5095 116.8115 117.1566 117.4467 117.6758 117.9655 118.4299 118.9341 119.1718 119.2310 119.6236 119.6779 120.1536 120.3962 120.8397 121.1062 121.3375 121.4372 121.7482 121.9821 122.0475 122.4999 122.5616 122.8911 123.4106 123.8964 124.3327 124.5979 125.0613 125.4830 126.2199 126.7157 126.9366 127.1929 128.0591 128.0959 128.1447 128.7369 128.9600 129.7141 129.9486 130.0317 130.1744 130.7316 131.3515 131.5331 132.4976 132.7935 133.0587 134.2428 134.4288 134.7300 134.8442 134.9658 135.0592 135.2650 136.0761 136.3067 136.4767 137.1368 137.6136 137.7548 137.8493 137.9996 138.9126 139.1238 139.5850 140.0613 140.1528 140.8063 142.3360 143.6641 144.0155 144.1586 144.5007 144.6081 145.2866 145.5248 145.8995 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