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 S O O N N C C C C C C C H H H H H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-2.9385,.7893,.3714;1.3684,-.9646,.2167;3.5181,-.9463,.619;.3362,-.3136,-.4394;2.6299,.7968,-.5433;-1.9538,-.1453,-.8486;-.8009,-.8074,-.1549;-2.8626,-1.1387,-1.5572;-1.0495,-1.9362,.7884;-1.7725,2.1,.7977;2.5859,-.3669,.104;3.8568,1.5222,-.7624;-1.5606,.5659,-1.5783;-2.2929,-1.7123,-2.2889;-3.3313,-1.8435,-.8708;-3.6545,-.6126,-2.0894;-2.1025,-2.0043,1.0484;-.7517,-2.8848,.3374;-.4833,-1.8243,1.7121;-2.2919,2.7905,1.4622;-1.4573,2.6512,-.0883;-.8947,1.7212,1.3204;1.7825,1.1423,-.9665;4.6172,1.2122,-.0519;3.68,2.5867,-.6237;4.2434,1.3671,-1.7703; 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 744 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 579 ENuc 836.3266795350 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 9.659e-05 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.100 sec Total time needed 0.221 sec 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-2.9385,.7893,.3714;1.3684,-.9646,.2167;3.5181,-.9463,.619;.3362,-.3136,-.4394;2.6299,.7968,-.5433;-1.9538,-.1453,-.8486;-.8009,-.8074,-.1549;-2.8626,-1.1387,-1.5572;-1.0495,-1.9362,.7884;-1.7725,2.1,.7977;2.5859,-.3669,.104;3.8568,1.5222,-.7624;-1.5606,.5659,-1.5783;-2.2929,-1.7123,-2.2889;-3.3313,-1.8435,-.8708;-3.6545,-.6126,-2.0894;-2.1025,-2.0043,1.0484;-.7517,-2.8848,.3374;-.4833,-1.8243,1.7121;-2.2919,2.7905,1.4622;-1.4573,2.6512,-.0883;-.8947,1.7212,1.3204;1.7825,1.1423,-.9665;4.6172,1.2122,-.0519;3.68,2.5867,-.6237;4.2434,1.3671,-1.7703; 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" 176.15209999999996 AuxInfo=1/0/N:9,8,12,10,7,6,11,5,4,3,2,1/CRV:5.3,7.3,9.2,10.1/rA:26nSOO1N2NCC3CCCC3CHHHHHHHHHHHHHH/rB:;;s2;;s1;s4s6;s6;s7;s1;s2s3s5;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s12;s12;/rC:-2.9385,.7893,.3714;1.3684,-.9646,.2167;3.5181,-.9463,.619;.3362,-.3136,-.4394;2.6299,.7968,-.5433;-1.9538,-.1453,-.8486;-.8009,-.8074,-.1549;-2.8626,-1.1387,-1.5572;-1.0495,-1.9362,.7884;-1.7725,2.1,.7977;2.5859,-.3669,.104;3.8568,1.5222,-.7624;-1.5606,.5659,-1.5783;-2.2929,-1.7123,-2.2889;-3.3313,-1.8435,-.8708;-3.6545,-.6126,-2.0894;-2.1025,-2.0043,1.0484;-.7517,-2.8848,.3374;-.4833,-1.8243,1.7121;-2.2919,2.7905,1.4622;-1.4573,2.6512,-.0883;-.8947,1.7212,1.3204;1.7825,1.1423,-.9665;4.6172,1.2122,-.0519;3.68,2.5867,-.6237;4.2434,1.3671,-1.7703; 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 1540 GEPOL Volume 1447.6848 GEPOL Surface-area 839.3526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -933.38362997 836.32667954 -1769.71030950 -2938.41302027 1168.70271077 -0.02559418 -1863.76867913 930.38504917 2.00322295 50.999989134782 50.999989134782 101.999978269564 -70.165967679479 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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115.1625 115.3594 115.5229 115.8555 116.0809 116.5502 116.6153 116.8521 117.2511 117.5182 118.2639 118.7515 119.1053 119.3056 119.4435 119.6851 119.8531 120.1004 121.2008 121.9232 122.3621 122.8459 123.4674 123.7522 124.0990 124.8717 125.9506 126.0843 126.7904 126.9275 127.4461 127.6643 127.9545 128.1542 129.3931 129.6503 130.4113 130.8264 131.0746 131.6587 131.9223 132.0560 132.3487 132.9715 133.2714 133.9094 134.8304 135.0090 135.9122 136.4104 137.0331 137.6996 137.9441 138.9476 140.1581 140.3859 140.8979 141.0977 141.3252 141.5239 141.6419 142.4716 142.6566 143.0346 143.1827 143.4200 143.7728 144.2737 144.3576 144.6518 145.0422 145.5343 145.7636 146.5256 146.7988 146.9935 147.4909 147.8814 148.0439 148.2912 148.4530 148.7380 149.0258 149.1937 149.3228 149.8879 150.0517 150.5902 151.0349 151.5644 151.9439 152.7493 152.9096 153.2951 154.3596 154.6296 154.8380 155.1090 155.3832 155.8216 156.2051 156.5272 156.8412 157.3931 157.8477 157.9209 159.5884 159.9655 161.8997 163.4552 164.4310 165.0146 166.4586 169.3467 171.3452 172.0116 176.3891 177.7378 179.4927 181.1224 182.3245 182.5833 187.7082 187.9143 188.6716 188.8306 189.0583 190.4267 192.4671 193.1187 195.7014 198.4134 199.4856 200.7333 202.5909 213.9487 248.6095 256.6023 262.6276 538.0738 627.8576 632.2499 639.4266 644.6571 646.0488 647.1592 647.5885 882.0115 899.2401 1196.7897 1206.6928 -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 S O O N N C C C C C C C H H H H H H H H H H H H H H -0.152025 -0.178088 -0.515756 -0.212089 -0.219684 0.039254 0.138180 -0.265613 -0.252152 -0.274473 0.435071 -0.143186 0.083318 0.108932 0.097296 0.104381 0.090273 0.127798 0.114550 0.130204 0.115651 0.115206 0.186789 0.103026 0.111914 0.111224 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 S O O N N C C C C C C C H H H H H H H H H H H H H H 16.1520 8.1781 8.5158 7.2121 7.2197 5.9607 5.8618 6.2656 6.2522 6.2745 5.5649 6.1432 0.9167 0.8911 0.9027 0.8956 0.9097 0.8722 0.8854 0.8698 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