Orca 5.0.2 RELEASE 1 2 3 4 5 11s10p8d2f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 I O O N C C C C C C C C H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 1 I ECP Def2-ECP 0 I 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.5161,-.0586,.2788;-2.2093,1.9683,-.9175;-2.4677,1.1592,1.1716;-3.5882,.2642,-.5931;-3.0712,-1.9705,.3864;-2.4139,-2.5261,-.8703;-4.1101,-.8865,.119;-1.3621,-3.5801,-.5579;-2.7352,1.1185,-.012;-1.1088,2.7498,-.4719;.0588,1.9147,-.2198;.9924,1.1784,-.0307;-3.5698,-2.7802,.9281;-2.3029,-1.5833,1.0614;-1.9449,-1.7143,-1.434;-3.1799,-2.9518,-1.5263;-4.5572,-.5552,1.0572;-4.9225,-1.2875,-.488;-.908,-3.9736,-1.4686;-.5586,-3.1666,.0552;-1.7887,-4.4242,-.0122;-3.6252,.2494,-1.6008;-.9012,3.4509,-1.2806;-1.3607,3.3369,.4143; 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 729 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 559 ENuc 837.2700291997 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 1.094e-05 Time for diagonalization 0.103 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.156 sec 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.5161,-.0586,.2788;-2.2093,1.9683,-.9175;-2.4677,1.1592,1.1716;-3.5882,.2642,-.5931;-3.0712,-1.9705,.3864;-2.4139,-2.5261,-.8703;-4.1101,-.8865,.119;-1.3621,-3.5801,-.5579;-2.7352,1.1185,-.012;-1.1088,2.7498,-.4719;.0588,1.9147,-.2198;.9924,1.1784,-.0307;-3.5698,-2.7802,.9281;-2.3029,-1.5833,1.0614;-1.9449,-1.7143,-1.434;-3.1799,-2.9518,-1.5263;-4.5572,-.5552,1.0572;-4.9225,-1.2875,-.488;-.908,-3.9736,-1.4686;-.5586,-3.1666,.0552;-1.7887,-4.4242,-.0122;-3.6252,.2494,-1.6008;-.9012,3.4509,-1.2806;-1.3607,3.3369,.4143; 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" 268.99556999999993 AuxInfo=1/0/N:8,6,5,11,12,7,10,9,1,4,3,2/CRV:4.2,5.2,8.3,11.1/rA:24nIOO1NCCCCC3CC2C2HHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s2s3s4;s2;s10;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s4;s10;s10;/rC:2.5161,-.0586,.2788;-2.2093,1.9683,-.9175;-2.4677,1.1592,1.1716;-3.5882,.2642,-.5931;-3.0712,-1.9705,.3864;-2.4139,-2.5261,-.8703;-4.1101,-.8865,.119;-1.3621,-3.5801,-.5579;-2.7352,1.1185,-.012;-1.1088,2.7498,-.4719;.0588,1.9147,-.2198;.9924,1.1784,-.0307;-3.5698,-2.7802,.9281;-2.3029,-1.5833,1.0614;-1.9449,-1.7143,-1.434;-3.1799,-2.9518,-1.5263;-4.5572,-.5552,1.0572;-4.9225,-1.2875,-.488;-.908,-3.9736,-1.4686;-.5586,-3.1666,.0552;-1.7887,-4.4242,-.0122;-3.6252,.2494,-1.6008;-.9012,3.4509,-1.2806;-1.3607,3.3369,.4143; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM I O N C H 1.9800 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 1499 GEPOL Volume 1321.5104 GEPOL Surface-area 833.2798 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -815.08305062 837.27002920 -1652.35307982 -2884.38454700 1232.03146719 -0.02415661 -1443.68903842 628.60598780 2.29665174 53.999997178677 53.999997178677 107.999994357354 -65.065499744175 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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86.9140 86.9656 87.0615 87.2982 87.5101 87.8858 88.0721 88.4041 88.6672 88.9249 89.3014 89.4083 89.7841 89.9475 90.3858 90.7042 90.8521 91.2507 91.3026 91.4320 92.1387 92.3054 92.6040 92.9707 93.2305 93.5528 93.8039 93.9202 94.2331 94.5431 94.8214 95.0509 95.2805 96.2074 96.5616 97.0258 97.6471 97.9033 98.1073 98.6651 98.8838 98.9212 99.2118 99.5700 99.8828 100.3061 100.7952 101.0785 101.6413 101.8071 102.2415 102.3723 102.6612 103.1494 103.5404 104.1005 104.7036 104.8874 105.1478 105.8072 106.6781 106.7779 107.1915 107.4517 107.5396 107.6763 108.0959 108.2923 108.5212 109.0564 109.3770 109.6696 109.9983 110.6542 110.8325 110.8852 111.5847 111.9992 112.3487 112.5577 113.1386 113.4316 113.5333 113.9353 114.2975 114.3095 114.9087 115.2941 115.5704 115.8431 116.1840 116.7350 117.3354 117.4214 118.0487 118.4438 119.0016 119.2185 119.3167 119.5257 120.1498 120.4161 120.6263 121.1637 121.3141 121.6106 121.9577 122.1519 122.3071 123.4786 124.1861 124.7548 125.8184 126.1451 126.4639 127.0478 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11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 0.291974 -0.318502 -0.516983 -0.241418 -0.109891 -0.093302 -0.051672 -0.275644 0.502201 0.020751 -0.348964 -0.026430 0.076610 0.067037 0.057093 0.062052 0.104987 0.103952 0.089452 0.077802 0.079124 0.179906 0.132274 0.137590 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O N C C C C C C C C H H H H H H H H H H H H 24.7080 8.3185 8.5170 7.2414 6.1099 6.0933 6.0517 6.2756 5.4978 5.9792 6.3490 6.0264 0.9234 0.9330 0.9429 0.9379 0.8950 0.8960 0.9105 0.9222 0.9209 0.8201 0.8677 0.8624 25.0000 8.0000 8.0000 7.0000 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 0.2920 -0.3185 -0.5170 -0.2414 -0.1099 -0.0933 -0.0517 -0.2756 0.5022 0.0208 -0.3490 -0.0264 0.0766 0.0670 0.0571 0.0621 0.1050 0.1040 0.0895 0.0778 0.0791 0.1799 0.1323 0.1376 1.2181 2.0712 1.9891 3.1812 3.7979 3.8609 3.8993 3.9513 4.3212 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