Orca 5.0.3 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 S O O N 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 1 2 2 3 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 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.1079,2.3497,.7229;1.1473,-.839,.5194;1.6194,-1.5212,-1.5829;3.2605,-.9319,-.1297;-.9634,-.0143,-.2581;-.3607,1.2881,-.6806;-.2007,-1.0332,.3085;-2.3333,-.2306,-.3823;-.7673,-2.2244,.7239;-2.9195,-1.4179,.034;-1.5159,2.7124,1.4464;-2.1354,-2.4168,.5896;-2.4084,3.5811,.5832;1.9931,-1.1309,-.4986;4.3532,-1.0939,-1.0576;.5539,1.1538,-1.2601;-1.0521,1.8261,-1.3299;-2.9478,.547,-.8205;-.1413,-2.9937,1.1589;-2.0112,1.7751,1.7086;-1.2917,3.2171,2.3883;-3.9872,-1.5582,-.0733;-2.582,-3.3454,.92;-1.9316,4.5338,.3527;-2.6657,3.0967,-.3593;-3.3447,3.7907,1.1045;3.4492,-.5427,.7804;5.2847,-1.0557,-.4997;4.3746,-.3064,-1.8132;4.3036,-2.0573,-1.563; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1123.1934086312 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 6.220e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.279 sec 16 8 8 7 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.1079,2.3497,.7229;1.1473,-.839,.5194;1.6194,-1.5212,-1.5829;3.2605,-.9319,-.1297;-.9634,-.0143,-.2581;-.3607,1.2881,-.6806;-.2007,-1.0332,.3085;-2.3333,-.2306,-.3823;-.7673,-2.2244,.7239;-2.9195,-1.4179,.034;-1.5159,2.7124,1.4464;-2.1354,-2.4168,.5896;-2.4084,3.5811,.5832;1.9931,-1.1309,-.4986;4.3532,-1.0939,-1.0576;.5539,1.1538,-1.2601;-1.0521,1.8261,-1.3299;-2.9478,.547,-.8205;-.1413,-2.9937,1.1589;-2.0112,1.7751,1.7086;-1.2917,3.2171,2.3883;-3.9872,-1.5582,-.0733;-2.582,-3.3454,.92;-1.9316,4.5338,.3527;-2.6657,3.0967,-.3593;-3.3447,3.7907,1.1045;3.4492,-.5427,.7804;5.2847,-1.0557,-.4997;4.3746,-.3064,-1.8132;4.3036,-2.0573,-1.563; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:.1079,2.3497,.7229;1.1473,-.839,.5194;1.6194,-1.5212,-1.5829;3.2605,-.9319,-.1297;-.9634,-.0143,-.2581;-.3607,1.2881,-.6806;-.2007,-1.0332,.3085;-2.3333,-.2306,-.3823;-.7673,-2.2244,.7239;-2.9195,-1.4179,.034;-1.5159,2.7124,1.4464;-2.1354,-2.4168,.5896;-2.4084,3.5811,.5832;1.9931,-1.1309,-.4986;4.3532,-1.0939,-1.0576;.5539,1.1538,-1.2601;-1.0521,1.8261,-1.3299;-2.9478,.547,-.8205;-.1413,-2.9937,1.1589;-2.0112,1.7751,1.7086;-1.2917,3.2171,2.3883;-3.9872,-1.5582,-.0733;-2.582,-3.3454,.92;-1.9316,4.5338,.3527;-2.6657,3.0967,-.3593;-3.3447,3.7907,1.1045;3.4492,-.5427,.7804;5.2847,-1.0557,-.4997;4.3746,-.3064,-1.8132;4.3036,-2.0573,-1.563; 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 1781 GEPOL Volume 1673.2730 GEPOL Surface-area 957.7269 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1031.71450214 1123.19340863 -2154.90791077 -3642.60649349 1487.69858273 -0.02683759 -2059.94228350 1028.22778136 2.00339100 59.999996010341 59.999996010341 119.999992020682 -80.624595487596 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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117.3981 117.7341 117.8243 118.0708 118.1810 118.4369 118.7073 118.8337 119.4396 119.6424 119.7857 119.8362 120.1929 120.3832 120.5361 121.0215 121.3371 121.8462 122.2399 122.8552 122.9987 123.2428 123.9007 124.1085 124.4414 124.7699 125.1189 126.2541 126.5880 127.3551 127.8849 128.1055 128.3761 128.7044 129.2266 129.5875 129.8006 130.1046 130.1557 130.2444 130.5866 131.1630 131.7504 132.1962 132.3088 133.1629 133.4090 133.5295 134.3583 134.8308 134.9224 135.1297 135.7762 136.3719 136.5980 136.8645 137.0756 137.3224 137.4869 138.2022 139.3251 139.6514 139.8943 141.2536 141.2607 142.0442 142.6857 142.9209 143.4045 143.8755 144.1128 144.6644 144.7803 145.6634 145.8229 146.0538 146.6937 146.8494 147.1088 147.5095 147.8488 148.1915 148.3457 148.3700 148.7603 148.9760 149.2388 149.8601 150.3187 150.6369 150.7005 151.0332 151.3052 151.4873 152.4550 152.6538 153.3473 153.4236 153.7612 154.1122 154.3879 154.5504 155.0502 155.8879 156.4453 157.3483 157.8961 158.1250 158.6374 158.8861 160.4351 161.2034 162.7814 163.7601 165.1403 166.8303 167.8785 168.5727 170.5295 172.0928 174.3391 175.8915 176.8856 178.5836 179.0025 180.5596 181.5150 184.7893 187.1991 187.8396 188.5517 189.0332 189.7596 190.4987 192.3476 193.2549 195.7228 196.2629 198.1740 199.5776 204.6456 207.3598 248.9657 257.2929 262.6243 538.3784 617.5567 631.7268 633.6004 634.0217 635.2476 636.5598 638.2229 645.2424 646.0802 646.8843 657.2427 899.9255 1198.5064 1212.3634 -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 S O O N 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 -0.173721 -0.327893 -0.512347 -0.223339 0.030187 -0.148619 0.166561 -0.186051 -0.151750 -0.145608 -0.115246 -0.162806 -0.250662 0.494522 -0.158999 0.134565 0.133308 0.150065 0.148152 0.099366 0.115785 0.157591 0.157744 0.081714 0.078214 0.095389 0.181451 0.112552 0.113173 0.106703 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 S O O N 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 16.1737 8.3279 8.5123 7.2233 5.9698 6.1486 5.8334 6.1861 6.1517 6.1456 6.1152 6.1628 6.2507 5.5055 6.1590 0.8654 0.8667 0.8499 0.8518 0.9006 0.8842 0.8424 0.8423 0.9183 0.9218 0.9046 0.8185 0.8874 0.8868 0.8933 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1737 -0.3279 -0.5123 -0.2233 0.0302 -0.1486 0.1666 -0.1861 -0.1517 -0.1456 -0.1152 -0.1628 -0.2507 0.4945 -0.1590 0.1346 0.1333 0.1501 0.1482 0.0994 0.1158 0.1576 0.1577 0.0817 0.0782 0.0954 0.1815 0.1126 0.1132 0.1067 2.1468 2.0802 1.9990 3.1960 3.5497 3.9203 3.8087 3.8893 3.9943 3.9085 3.9563 3.9161 3.9162 4.2893 3.9035 1.0081 0.9990 0.9947 0.9988 1.0066 1.0001 0.9904 0.9891 1.0149 1.0043 1.0051 1.0103 0.9978 0.9884 0.9959 2.1468 2.0802 1.9990 3.1960 3.5497 3.9203 3.8087 3.8893 3.9943 3.9085 3.9563 3.9161 3.9162 4.2893 3.9035 1.0081 0.9990 0.9947 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