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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 277.03929999999986 AuxInfo=1/0/N:17,9,12,18,13,14,16,15,11,8,10,7,2,1,6,4,5,3/E:(5,6)(7,8)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27nClClOO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s4s6s7;s7;s3s5s6;s6;s7;s11;s11;s1s14;s2s13;s12;s15s16;s9;s9;s9;s12;s13;s14;s17;s17;s18;/rC:3.3962,-1.2899,2.2211;3.1483,1.8384,-2.1301;-2.9549,-1.0147,-.9535;-1.6567,.5375,1.8884;-1.1339,-1.3927,-2.1885;-1.0193,-.3295,-.1447;-3.2764,-.3805,.3054;-1.9136,.0266,.8331;-3.9326,-1.3965,1.2211;-1.6558,-.9567,-1.2063;.3796,-.1349,-.0832;-4.18,.7828,.0105;.9892,.6723,-1.0307;1.1023,-.7483,.9276;2.47,-.5367,.9742;2.3604,.8473,-.9568;-3.8781,2.0672,.129;3.1184,.2537,.0397;-3.2897,-2.2622,1.3822;-4.1448,-.9382,2.1861;-4.875,-1.7356,.7915;-5.1659,.4918,-.3377;.4046,1.1542,-1.8026;.6119,-1.3873,1.6489;-4.6137,2.8197,-.1225;-2.9212,2.436,.474;4.1882,.4034,.0866; 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 985 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 706 ENuc 1523.2148979773 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 8.176e-06 Time for diagonalization 0.180 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.277 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 277.03929999999986 AuxInfo=1/0/N:17,9,12,18,13,14,16,15,11,8,10,7,2,1,6,4,5,3/E:(5,6)(7,8)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27nClClOO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s4s6s7;s7;s3s5s6;s6;s7;s11;s11;s1s14;s2s13;s12;s15s16;s9;s9;s9;s12;s13;s14;s17;s17;s18;/rC:3.3962,-1.2899,2.2211;3.1483,1.8384,-2.1301;-2.9549,-1.0147,-.9535;-1.6567,.5375,1.8884;-1.1339,-1.3927,-2.1885;-1.0193,-.3295,-.1447;-3.2764,-.3805,.3054;-1.9136,.0266,.8331;-3.9326,-1.3965,1.2211;-1.6558,-.9567,-1.2063;.3796,-.1349,-.0832;-4.18,.7828,.0105;.9892,.6723,-1.0307;1.1023,-.7483,.9276;2.47,-.5367,.9742;2.3604,.8473,-.9568;-3.8781,2.0672,.129;3.1184,.2537,.0397;-3.2897,-2.2622,1.3822;-4.1448,-.9382,2.1861;-4.875,-1.7356,.7915;-5.1659,.4918,-.3377;.4046,1.1542,-1.8026;.6119,-1.3873,1.6489;-4.6137,2.8197,-.1225;-2.9212,2.436,.474;4.1882,.4034,.0866; 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" 277.03929999999986 AuxInfo=1/0/N:17,9,12,18,13,14,16,15,11,8,10,7,2,1,6,4,5,3/E:(5,6)(7,8)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.1,17.1/rA:27nClClOO1O1NCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s4s6s7;s7;s3s5s6;s6;s7;s11;s11;s1s14;s2s13;s12;s15s16;s9;s9;s9;s12;s13;s14;s17;s17;s18;/rC:3.3962,-1.2899,2.2211;3.1483,1.8384,-2.1301;-2.9549,-1.0147,-.9535;-1.6567,.5375,1.8884;-1.1339,-1.3927,-2.1885;-1.0193,-.3295,-.1447;-3.2764,-.3805,.3054;-1.9136,.0266,.8331;-3.9326,-1.3965,1.2211;-1.6558,-.9567,-1.2063;.3796,-.1349,-.0832;-4.18,.7828,.0105;.9892,.6723,-1.0307;1.1023,-.7483,.9276;2.47,-.5367,.9742;2.3604,.8473,-.9568;-3.8781,2.0672,.129;3.1184,.2537,.0397;-3.2897,-2.2622,1.3822;-4.1448,-.9382,2.1861;-4.875,-1.7356,.7915;-5.1659,.4918,-.3377;.4046,1.1542,-1.8026;.6119,-1.3873,1.6489;-4.6137,2.8197,-.1225;-2.9212,2.436,.474;4.1882,.4034,.0866; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 1571 GEPOL Volume 1962.7066 GEPOL Surface-area 1095.0907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1663.64812096 1523.21489798 -3186.86301894 -5309.31281276 2122.44979382 -0.02622998 -3322.96464404 1659.31652308 2.00261047 72.999882487094 72.999882487094 145.999764974188 -112.231956235882 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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104.9535 105.0467 105.4257 105.5749 106.0689 106.3383 106.4140 106.8066 107.0513 107.5128 107.8773 108.0892 108.6895 108.7736 109.2031 109.6406 109.9889 110.5304 110.5854 110.8165 110.9754 111.4115 111.7501 111.8977 112.0838 112.3446 112.4607 112.6829 113.1158 113.6162 113.7327 114.1281 114.8488 114.9660 115.3644 115.5690 115.7956 116.3000 116.3554 116.7452 116.9917 117.4090 117.4407 117.5844 117.7923 118.1972 118.7322 119.0195 119.2804 119.8363 120.0170 120.4921 120.7067 121.1511 121.2150 121.5780 121.9382 122.7102 122.8986 123.0049 123.3321 123.9823 124.5616 124.8922 125.6440 125.7466 126.6643 127.5171 127.8579 129.3436 129.7220 129.9723 130.2017 130.5162 131.0112 131.6742 131.8124 132.0387 132.7074 133.2354 133.5125 133.8786 134.1590 134.4144 134.5269 134.8728 135.4528 135.7076 136.6641 137.4046 137.7147 137.8279 138.5644 140.1971 140.3366 140.8139 141.2765 141.5966 141.9859 142.9783 143.8666 144.1101 144.1903 144.6794 144.9023 144.9677 145.2145 145.4932 145.6248 146.2410 146.6022 147.5823 147.9639 148.2931 148.7747 148.9087 149.4440 149.5254 150.1654 150.4324 151.1080 152.0582 152.5354 153.0899 153.6583 154.0580 154.7667 155.3533 156.0704 156.6784 156.7287 157.4082 157.4383 158.2399 159.0165 160.3881 161.4052 161.9460 162.2285 162.4108 164.3874 166.7343 167.4871 168.1345 171.3113 171.6993 172.5831 174.0222 174.8824 176.1652 176.4809 177.2303 178.0099 179.5825 179.9211 181.7247 185.0428 187.4760 187.9976 188.8711 189.2717 192.7996 193.0505 195.3481 195.7614 196.1911 200.1289 202.7745 207.8443 221.3352 221.5067 222.7240 223.0392 223.2627 223.3662 227.3541 227.3812 228.8168 229.9978 294.6817 294.7757 297.0163 297.4512 311.9476 312.8315 613.9903 622.2039 622.4056 627.4599 630.8132 634.1916 635.9039 639.9331 644.7332 648.2397 649.0409 649.4790 712.8440 714.3509 906.1683 1198.6077 1201.0518 1211.3196 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H -0.068918 -0.068757 -0.272816 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4.4102 3.7054 3.9431 4.1251 4.1196 3.9050 3.9061 3.9333 4.0334 1.0037 1.0105 1.0031 1.0079 1.0206 1.0186 0.9993 1.0180 1.0163 1.2335 1.2332 2.1578 2.1141 2.1124 3.1024 3.7049 4.2025 3.9434 4.4102 3.7054 3.9431 4.1251 4.1196 3.9050 3.9061 3.9333 4.0334 1.0037 1.0105 1.0031 1.0079 1.0206 1.0186 0.9993 1.0180 1.0163 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0267 1.0228 0.8337 1.2328 2.0216 2.0315 1.1308 1.0591 0.8704 0.9112 0.9454 0.9653 0.9729 0.9744 0.9834 1.4060 1.4115 1.9104 0.9815 1.4300 0.9572 1.4232 0.9542 1.3852 1.3804 0.9862 0.9924 0.9668 0 14 1 15 2 6 2 9 3 7 4 9 5 7 5 9 5 10 6 7 6 8 6 11 8 18 8 19 8 20 10 12 10 13 11 16 11 21 12 15 12 22 13 14 13 23 14 17 15 17 16 24 16 25 17 26 -0.013698291 -1663.661819254747 -27.55271 26.29823 -1.25448 0.32059 -0.01555 0.30504 3.90986 -3.20750 0.70235 1.46972 3.73572