Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.442,-2.6105,1.3234;-1.831,4.4696,.1115;-1.3212,3.4367,-1.749;-3.6297,-1.0446,.7478;-3.4671,-2.9777,-.3501;-.8956,.9993,-.3614;2.2715,-1.1738,1.3235;.2296,.7294,-1.2309;-1.793,.0312,-.1431;-.9878,2.289,.2901;-2.9274,.1805,.828;1.2959,-.1288,-.5978;-1.863,-1.2125,-.6868;-1.8443,3.2558,-.5023;-3.0124,-1.8732,-.1413;2.3264,-.6388,-1.3835;1.3238,-.4306,.7536;3.3182,-1.4073,-.8073;3.2244,-1.6376,.5567;.6693,1.6786,-1.5356;-.1238,.2554,-2.15;-1.4033,2.19,1.2941;.0161,2.699,.406;-2.5663,.3325,1.8486;-3.5975,1.0042,.5724;-1.2045,-1.6652,-1.4103;-2.8801,2.934,-.6137;2.3548,-.4357,-2.4472;.5576,-.0637,1.4261;4.1293,-1.8127,-1.3951; 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 148 Dim 754 ENuc 1540.5040678915 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 2.595e-05 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 0.236 sec Total time needed 0.444 sec 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.442,-2.6105,1.3234;-1.831,4.4696,.1115;-1.3212,3.4367,-1.749;-3.6297,-1.0446,.7478;-3.4671,-2.9777,-.3501;-.8956,.9993,-.3614;2.2715,-1.1738,1.3235;.2296,.7294,-1.2309;-1.793,.0312,-.1431;-.9878,2.289,.2901;-2.9274,.1805,.828;1.2959,-.1288,-.5978;-1.863,-1.2125,-.6868;-1.8443,3.2558,-.5023;-3.0124,-1.8732,-.1413;2.3264,-.6388,-1.3835;1.3238,-.4306,.7536;3.3182,-1.4073,-.8073;3.2244,-1.6376,.5567;.6693,1.6786,-1.5356;-.1238,.2554,-2.15;-1.4033,2.19,1.2941;.0161,2.699,.406;-2.5663,.3325,1.8486;-3.5975,1.0042,.5724;-1.2045,-1.6652,-1.4103;-2.8801,2.934,-.6137;2.3548,-.4357,-2.4472;.5576,-.0637,1.4261;4.1293,-1.8127,-1.3951; 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 "WATER" 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.442,-2.6105,1.3234;-1.831,4.4696,.1115;-1.3212,3.4367,-1.749;-3.6297,-1.0446,.7478;-3.4671,-2.9777,-.3501;-.8956,.9993,-.3614;2.2715,-1.1738,1.3235;.2296,.7294,-1.2309;-1.793,.0312,-.1431;-.9878,2.289,.2901;-2.9274,.1805,.828;1.2959,-.1288,-.5978;-1.863,-1.2125,-.6868;-1.8443,3.2558,-.5023;-3.0124,-1.8732,-.1413;2.3264,-.6388,-1.3835;1.3238,-.4306,.7536;3.3182,-1.4073,-.8073;3.2244,-1.6376,.5567;.6693,1.6786,-1.5356;-.1238,.2554,-2.15;-1.4033,2.19,1.2941;.0161,2.699,.406;-2.5663,.3325,1.8486;-3.5975,1.0042,.5724;-1.2045,-1.6652,-1.4103;-2.8801,2.934,-.6137;2.3548,-.4357,-2.4472;.5576,-.0637,1.4261;4.1293,-1.8127,-1.3951; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1746 GEPOL Volume 1871.3245 GEPOL Surface-area 1060.1774 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.0s -1383.88096423 1540.50406789 -2924.38503212 -4957.93230780 2033.54727568 -0.06326163 -2763.44678218 1379.56581795 2.00312790 74.000073338391 74.000073338391 148.000146676781 -105.385893147369 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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51.7043 51.9051 52.1978 52.6419 53.1081 53.3618 53.4402 53.6380 53.9607 54.4328 54.6427 54.9856 55.1430 55.2859 55.5511 55.7384 55.8999 56.2385 56.5675 56.7142 57.2679 57.4756 58.0334 58.2370 58.8428 58.9744 59.2660 59.4154 59.6777 59.8133 60.1872 60.4014 60.4610 60.9703 61.1778 61.7427 62.0958 62.2825 62.6012 62.7503 63.0425 63.6282 63.8199 64.0659 64.2003 64.5938 64.9335 65.0166 65.0800 65.2726 65.7092 65.9292 66.5482 66.7846 66.9729 67.2074 67.4234 68.1156 68.3247 68.6003 69.0681 69.2272 70.1135 70.4404 70.5622 71.2765 71.8544 72.1691 72.2953 72.7220 73.0372 73.2507 73.7438 73.9878 74.3725 74.7243 74.9672 75.3882 75.7931 75.9900 76.1991 76.3875 76.6251 76.7350 76.9952 77.1961 77.5004 77.6725 77.9649 78.2937 78.3574 78.5724 78.9899 79.0613 79.5141 79.7071 79.9469 80.0659 80.4790 80.9939 81.1133 81.2290 81.6849 81.7485 81.9016 82.3405 82.5220 82.9142 82.9691 83.0863 83.5620 83.8347 84.1302 84.2287 84.3501 84.4258 84.6894 84.9156 85.1810 85.3497 85.4198 85.7984 85.9278 86.2347 86.5087 86.7284 86.8644 87.1515 87.3688 87.5032 87.7852 88.0295 88.0925 88.3224 88.5060 88.6293 88.8741 89.0971 89.3265 89.5844 89.6676 89.8391 89.9641 90.2416 90.3679 90.6426 90.8273 90.9695 91.0259 91.3003 91.5045 91.6906 91.8853 92.2455 92.3777 92.7199 92.8669 92.9685 93.1663 93.3541 93.5906 93.6189 94.0315 94.4144 94.5833 94.9979 95.2369 95.6349 95.8714 96.0340 96.2091 96.2578 96.5212 96.8774 97.0522 97.3739 97.7319 98.0828 98.1341 98.4228 98.6745 98.7573 99.0034 99.3065 99.5828 99.8490 100.0566 100.4184 100.6416 101.2003 101.3470 101.4535 101.9886 102.0084 102.3247 102.6159 103.1077 103.2068 103.5113 103.8160 104.2863 104.6556 104.7923 104.9608 105.2979 105.4812 105.8326 106.1625 106.2045 106.7111 106.8388 106.9275 107.3606 107.5400 107.6953 108.0073 108.1383 108.4253 108.7474 108.9647 109.4247 109.5065 109.8239 109.8760 110.2465 110.4353 110.9400 111.0407 111.1666 111.4338 111.7839 111.8771 112.1548 112.3358 112.6908 113.2425 113.3252 113.7738 113.9672 114.4265 114.6727 114.9941 115.3029 115.4205 115.4545 115.7694 116.1573 116.2513 116.7027 116.9140 116.9878 117.6399 117.8235 118.3040 118.4385 118.9161 119.2329 119.5715 119.9203 120.3254 120.4108 120.7872 121.1266 121.2690 121.5469 121.9467 122.2890 122.7868 123.0782 123.5992 123.6959 124.5333 124.6383 124.7967 125.2800 125.6006 126.3500 126.7292 127.1660 127.2566 127.8136 128.3672 129.0610 129.3089 129.8338 130.5778 130.9889 131.1569 131.6476 131.8214 132.0031 132.2588 132.5846 132.7336 133.1942 133.4761 133.9966 134.5216 134.7504 135.3977 135.5306 135.6527 136.3592 136.6243 137.3107 137.5105 138.2148 138.4053 138.5318 138.8267 139.1857 139.6492 139.9069 140.7428 141.1354 141.8164 141.8997 142.3869 142.9055 143.3905 143.5845 143.7076 144.0956 144.8301 145.1008 145.2756 145.8307 146.1730 146.7308 147.3488 147.4443 148.0127 148.2244 148.6170 149.2198 149.5036 149.8342 150.3060 150.8100 151.2532 151.3306 151.7245 151.7534 152.1948 152.6040 153.0943 153.6175 154.0809 154.4384 154.8094 155.2119 155.4166 155.9036 156.7720 156.9207 157.4004 157.5098 158.5269 158.9245 159.4119 160.2676 161.3251 161.6897 163.5627 163.9263 165.6053 166.4961 166.7464 167.8357 169.5002 170.2905 172.2626 172.4529 173.7048 175.9805 176.9022 178.5596 179.5920 180.6902 185.0722 188.0447 188.3298 189.4237 189.5906 189.7695 189.9571 190.5115 190.8218 191.5605 192.6048 192.9395 195.4673 195.8830 196.1610 197.9460 200.4704 201.2921 201.8589 203.3767 204.0185 206.4906 207.7520 221.5312 222.6551 223.3327 226.4630 228.7284 229.1429 230.3787 232.6790 234.9420 240.0368 243.5057 246.0465 246.2601 248.2684 248.4378 294.7750 296.7242 311.9218 621.4252 624.7929 627.7016 628.4251 634.4370 636.1168 638.7059 641.4662 641.8451 643.1083 646.9143 648.7606 707.4709 889.1940 907.2404 1197.9303 1205.9320 1559.3909 1560.7537 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.093843 -0.223168 -0.226928 -0.309153 -0.520933 -0.120669 -0.334292 0.022133 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16 28 17 18 17 29 -0.014590722 -1383.895554948364 -6.70664 8.05840 1.35176 3.09440 0.64810 3.74251 -3.87610 2.78908 -1.08702 4.12495 10.48479