Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 1 1 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 343.1652999999999 AuxInfo=1/0/N:17,16,14,13,15,11,18,10,19,20,12,1,2,9,8,6,7,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1/rA:26nClClSSOO1O1N2N2C3C3C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s3;s3;s4;s3;s10;s5s8s11;s10;s11;s5;s13;s14s16;s4s15;s1s18;s2s9s19;s13;s14;s15;s15;s16;s17;/rC:4.0258,1.108,-.5549;5.6637,-1.4047,.8307;-3.1288,1.9585,-1.1466;1.6378,-1.9114,1.0428;-.3771,-.1691,.0959;-3.4104,1.9255,-2.5679;-3.4199,3.1682,-.4034;-1.5355,1.5277,-.893;3.2312,-2.27,1.263;-3.8124,.5408,-.3269;-2.7553,-.229,.1254;-1.4887,.4202,-.2497;-5.1273,.1959,-.1218;-2.9858,-1.4031,.817;.8535,.4608,-.2605;-5.3611,-.9871,.575;-4.3092,-1.7714,1.0354;1.9282,-.4302,.2425;3.2718,-.2408,.1622;3.9607,-1.3282,.7628;-5.9457,.8064,-.4789;-2.1723,-2.0179,1.1785;.921,1.45,.1999;.9215,.5772,-1.3453;-6.3799,-1.2994,.7608;-4.5242,-2.6845,1.5736; 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 1054 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 748 ENuc 2035.3920007020 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 6.623e-06 Time for diagonalization 0.205 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.315 sec 17 17 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 343.1652999999999 AuxInfo=1/0/N:17,16,14,13,15,11,18,10,19,20,12,1,2,9,8,6,7,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1/rA:26nClClSSOO1O1N2N2C3C3C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s3;s3;s4;s3;s10;s5s8s11;s10;s11;s5;s13;s14s16;s4s15;s1s18;s2s9s19;s13;s14;s15;s15;s16;s17;/rC:4.0258,1.108,-.5549;5.6637,-1.4047,.8307;-3.1288,1.9585,-1.1466;1.6378,-1.9114,1.0428;-.3771,-.1691,.0959;-3.4104,1.9255,-2.5679;-3.4199,3.1682,-.4034;-1.5355,1.5277,-.893;3.2312,-2.27,1.263;-3.8124,.5408,-.3269;-2.7553,-.229,.1254;-1.4887,.4202,-.2497;-5.1273,.1959,-.1218;-2.9858,-1.4031,.817;.8535,.4608,-.2605;-5.3611,-.9871,.575;-4.3092,-1.7714,1.0354;1.9282,-.4302,.2425;3.2718,-.2408,.1622;3.9607,-1.3282,.7628;-5.9457,.8064,-.4789;-2.1723,-2.0179,1.1785;.921,1.45,.1999;.9215,.5772,-1.3453;-6.3799,-1.2994,.7608;-4.5242,-2.6845,1.5736; 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" 343.1652999999999 AuxInfo=1/0/N:17,16,14,13,15,11,18,10,19,20,12,1,2,9,8,6,7,5,4,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1,17.1/rA:26nClClSSOO1O1N2N2C3C3C3C3C3CC3C3C3C3C3HHHHHH/rB:;;;;s3;s3;s3;s4;s3;s10;s5s8s11;s10;s11;s5;s13;s14s16;s4s15;s1s18;s2s9s19;s13;s14;s15;s15;s16;s17;/rC:4.0258,1.108,-.5549;5.6637,-1.4047,.8307;-3.1288,1.9585,-1.1466;1.6378,-1.9114,1.0428;-.3771,-.1691,.0959;-3.4104,1.9255,-2.5679;-3.4199,3.1682,-.4034;-1.5355,1.5277,-.893;3.2312,-2.27,1.263;-3.8124,.5408,-.3269;-2.7553,-.229,.1254;-1.4887,.4202,-.2497;-5.1273,.1959,-.1218;-2.9858,-1.4031,.817;.8535,.4608,-.2605;-5.3611,-.9871,.575;-4.3092,-1.7714,1.0354;1.9282,-.4302,.2425;3.2718,-.2408,.1622;3.9607,-1.3282,.7628;-5.9457,.8064,-.4789;-2.1723,-2.0179,1.1785;.921,1.45,.1999;.9215,.5772,-1.3453;-6.3799,-1.2994,.7608;-4.5242,-2.6845,1.5736; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 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 1461 GEPOL Volume 2318.3423 GEPOL Surface-area 1195.5836 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2474.83537259 2035.39200070 -4510.22737329 -7450.88978536 2940.66241207 -0.03180437 -4943.81320391 2468.97783132 2.00237246 88.000024108352 88.000024108352 176.000048216705 -150.947594872480 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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167.8274 169.6481 173.0539 173.8109 176.2436 177.3751 178.0620 180.6129 183.9072 184.1087 184.2748 185.1145 185.5726 185.9829 186.2573 187.7407 188.3380 189.2859 189.9023 189.9801 191.1114 192.6519 194.0926 194.4545 202.6278 206.2714 207.0516 207.8957 211.6695 214.2637 220.9092 221.3095 221.9837 222.6665 222.8341 223.7993 225.7574 226.9353 227.8418 229.6520 242.8192 257.2405 257.7290 259.5371 269.7090 273.8527 294.0960 294.9636 296.3207 297.0573 311.1588 313.0562 557.0596 610.7556 615.2864 618.4690 621.4076 629.8276 631.2084 633.4693 633.9806 636.8804 640.3581 642.7813 656.3185 707.2598 717.8282 878.6576 881.5119 1193.3445 1194.5603 1212.7322 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H -0.036328 -0.029998 0.866401 0.221488 -0.256419 -0.502094 -0.501906 -0.339763 -0.277636 -0.104730 0.060624 0.374245 -0.105279 -0.195855 0.059256 -0.116078 -0.092817 0.061878 -0.133869 0.108316 0.158889 0.159072 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