Orca 5.0.2 RELEASE 1 2 3 4 5 6 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 1 2 2 2 2 2 2 1 2 3 3 3 1 1 1 2 4 2 2 1 1 5 2 6 2 1 1 4 1 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.28,1.3055,.8525;3.2577,1.0752,.5885;2.9211,-.1123,-.0418;3.964,-1.1245,-.401;1.6027,-.3864,-.3849;.5973,.5288,-.0881;.9292,1.7145,.5718;.169,2.4251,.8545;2.2486,1.9771,.8935;5.1736,-.8094,.067;4.0835,-1.2588,-1.7303;3.6649,-2.3411,.076;2.493,2.8995,1.4024;1.3605,-1.3114,-.8925;-2.8457,.2166,-2.2762;-2.9002,.3019,-1.1872;-4.4288,1.1207,-.8134;-2.7005,-1.0719,-.5603;-1.1709,-1.1675,-.5577;-.7904,-1.764,.2726;-.8136,-1.6133,-1.4878;-.7235,.2173,-.4362;-1.6973,1.1117,-.7382;-1.6193,2.3224,-.7303;-3.323,-1.271,.8054;-3.1236,-1.8506,-1.1961;-4.406,-1.1857,.762;-2.7449,-.082,2.0219;-3.0701,-2.2599,1.1813; 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 1045 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 751 ENuc 1754.6409198836 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 6.853e-06 Time for diagonalization 0.216 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.549 sec Total time needed 0.768 sec 1 6 6 6 6 6 6 1 6 9 9 9 1 1 1 6 17 6 6 1 1 7 6 8 6 1 1 17 1 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.28,1.3055,.8525;3.2577,1.0752,.5885;2.9211,-.1123,-.0418;3.964,-1.1245,-.401;1.6027,-.3864,-.3849;.5973,.5288,-.0881;.9292,1.7145,.5718;.169,2.4251,.8545;2.2486,1.9771,.8935;5.1736,-.8094,.067;4.0835,-1.2588,-1.7303;3.6649,-2.3411,.076;2.493,2.8995,1.4024;1.3605,-1.3114,-.8925;-2.8457,.2166,-2.2762;-2.9002,.3019,-1.1872;-4.4288,1.1207,-.8134;-2.7005,-1.0719,-.5603;-1.1709,-1.1675,-.5577;-.7904,-1.764,.2726;-.8136,-1.6133,-1.4878;-.7235,.2173,-.4362;-1.6973,1.1117,-.7382;-1.6193,2.3224,-.7303;-3.323,-1.271,.8054;-3.1236,-1.8506,-1.1961;-4.406,-1.1857,.762;-2.7449,-.082,2.0219;-3.0701,-2.2599,1.1813; 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" 302.0357096 AuxInfo=1/0/N:9,2,7,5,25,19,18,3,6,16,23,4,28,17,10,11,12,22,24/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,19.1/rA:29nHC3C3CC3C3C3HC3FFFHHHCClCCHHNC3O1CHHClH/rB:s1;s2;s3;s3;s5;s6;s7;s2s7;s4;s4;s4;s9;s5;;s15;s16;s16;s18;s19;s19;s6s19;s16s22;s23;s18;s18;s25;s25;s25;/rC:4.28,1.3055,.8525;3.2577,1.0752,.5885;2.9211,-.1123,-.0418;3.964,-1.1245,-.401;1.6027,-.3864,-.3849;.5973,.5288,-.0881;.9292,1.7145,.5718;.169,2.4251,.8545;2.2486,1.9771,.8935;5.1736,-.8094,.067;4.0835,-1.2588,-1.7303;3.6649,-2.3411,.076;2.493,2.8995,1.4024;1.3605,-1.3114,-.8925;-2.8457,.2166,-2.2762;-2.9002,.3019,-1.1872;-4.4288,1.1207,-.8134;-2.7005,-1.0719,-.5603;-1.1709,-1.1675,-.5577;-.7904,-1.764,.2726;-.8136,-1.6133,-1.4878;-.7235,.2173,-.4362;-1.6973,1.1117,-.7382;-1.6193,2.3224,-.7303;-3.323,-1.271,.8054;-3.1236,-1.8506,-1.1961;-4.406,-1.1857,.762;-2.7449,-.082,2.0219;-3.0701,-2.2599,1.1813; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H C F Cl N O 1.2000 1.8500 1.7300 2.3800 1.8900 1.5200 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 1606 GEPOL Volume 2014.3053 GEPOL Surface-area 1064.6546 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1813.38995164 1754.64091988 -3568.03087153 -5985.00377659 2416.97290506 -0.03848880 -3622.01069836 1808.62074671 2.00263693 79.000091907969 79.000091907969 158.000183815937 -122.762309055620 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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86.1624 86.3924 86.7389 86.9905 87.1676 87.3036 87.3462 87.6365 87.8649 88.2709 88.3512 88.5481 88.6730 88.8273 89.0328 89.2235 89.4677 89.6533 89.8896 89.9950 90.3305 90.5534 90.9123 91.0632 91.3635 91.5665 91.8008 91.8886 92.2577 92.4981 92.6603 92.9487 93.1392 93.3163 93.5143 93.5555 93.9215 94.4157 94.6744 95.0530 95.2988 95.3338 95.6986 95.8503 96.1669 96.2388 96.4412 96.7830 96.9294 97.2566 97.4086 97.7031 97.9139 98.1960 98.4805 98.7157 99.0293 99.3323 99.6690 99.7951 100.2010 100.4027 100.4911 101.2066 101.7649 101.8721 102.2193 102.4272 102.8109 102.8207 103.4090 103.5551 103.7082 103.8674 103.9376 104.2655 104.6399 104.8855 105.1077 105.5382 105.6885 106.0621 106.2639 106.6334 106.6743 106.9951 107.3603 107.7269 107.7897 108.0046 108.5059 108.7679 108.8987 109.1346 109.5055 109.9442 110.0791 110.3528 110.5679 110.7863 110.8436 111.1386 111.2361 111.6977 111.9918 112.2915 112.4016 112.8900 113.0227 113.3336 113.9193 114.0945 114.4162 114.5896 114.9305 115.1938 115.3386 115.5739 116.2129 116.5082 116.7649 116.9132 117.0552 117.3891 117.7325 117.9358 118.0953 118.1620 118.5368 118.7592 118.7994 119.1294 119.4529 119.7771 119.9244 120.1902 120.7711 121.2874 121.7211 121.8635 122.0448 122.2093 122.8117 123.5324 123.7198 124.2323 124.5622 124.7898 125.1453 125.6076 126.0578 126.7093 126.9957 127.3839 128.5543 129.1838 129.5039 129.9410 130.1535 130.7352 130.9054 131.2402 132.0033 132.1636 132.9236 133.4238 133.9547 134.6334 134.8200 135.0483 135.8992 136.0853 136.3217 136.6613 137.1926 137.3326 137.6815 137.8727 138.9690 139.2711 139.7977 140.0034 140.8279 141.3745 141.7556 142.2376 142.9009 143.2456 143.5204 144.0635 144.5568 145.2017 145.4469 145.7927 146.0121 146.7692 147.0861 147.2841 147.9465 148.2596 148.4534 148.7463 148.8916 149.8533 150.2208 150.6317 150.8041 151.5114 152.0717 152.6950 153.6283 154.1383 154.4662 155.5195 155.8082 156.4882 157.2148 157.7706 158.0946 159.4866 159.7017 159.8050 161.7934 163.9046 165.7586 167.6445 168.8412 169.8295 172.3363 173.0285 177.4263 177.9335 180.9739 183.1743 187.4328 188.5263 188.6160 188.6528 188.8446 188.9968 189.0328 189.1337 189.2455 189.6046 189.8084 192.3487 192.4148 193.2780 194.5445 195.5449 195.5783 196.7468 196.9099 202.8875 203.0316 205.3344 206.2744 209.1923 210.2102 222.7048 223.3889 223.9010 224.3490 225.5379 226.2143 226.7884 227.3957 227.6969 228.6375 228.7529 228.8843 229.1765 232.7217 233.4851 235.7797 238.6609 240.8188 241.5867 244.5391 246.0492 247.1029 247.5417 249.9934 251.7985 296.6084 297.0233 297.5678 299.3843 311.4670 312.6120 619.8473 624.9972 625.7699 632.5684 633.3119 634.2300 634.4710 636.1333 637.5120 639.6119 645.5073 656.8600 697.6955 703.9177 907.8259 1199.4387 1556.5368 1559.7951 1563.3048 -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 H C C C C C C H C F F F H H H C Cl C C H H N C O C H H Cl H 0.153604 -0.162411 -0.029316 0.558891 -0.209121 0.134022 -0.215076 0.147754 -0.121065 -0.180688 -0.184862 -0.185552 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1.1114 0.9904 1.0263 1.0118 4.0736 1.1724 3.9604 3.9597 0.9945 0.9927 3.1696 4.2146 2.0057 4.0267 1.0115 1.0139 1.1165 1.0027 1.0060 3.9521 3.7346 4.4259 4.0615 3.8158 3.9947 1.0280 3.9435 1.1234 1.1080 1.1114 0.9904 1.0263 1.0118 4.0736 1.1724 3.9604 3.9597 0.9945 0.9927 3.1696 4.2146 2.0057 4.0267 1.0115 1.0139 1.1165 1.0027 -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 -0.0000 -0.0000 0.9707 1.3696 1.4160 0.9942 1.4501 1.1357 1.1285 1.1280 1.4221 0.9361 1.3294 1.0381 0.9625 1.4811 0.9777 0.9687 1.0408 1.0180 0.9866 0.9543 0.9545 0.9796 1.0051 0.9664 0.8989 1.2006 1.8949 0.9846 1.0022 0.9849 0 1 1 2 1 8 2 3 2 4 3 9 3 10 3 11 4 5 4 13 5 6 5 21 6 7 6 8 8 12 14 15 15 16 15 17 15 22 17 18 17 24 17 25 18 19 18 20 18 21 21 22 22 23 24 26 24 27 24 28 -0.014603643 -1813.404555285985 -8.61483 8.23230 -0.38253 -0.33127 -2.19937 -2.53064 -0.42167 -0.09088 -0.51255 2.61020 6.63461