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 26 27 28 29 30 31 Cl Cl Cl S O N C C C C C C C C C C H H H H H H H H H H H H H H H H 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7554,1.9308,.6487;-4.6294,-.0156,-.9215;-2.7025,-2.1378,-.6444;.2661,.3215,-.2818;1.6276,-.4154,1.8339;2.9112,.1063,.0336;3.0119,.5225,-1.3709;4.1776,-.1727,.7386;3.6151,-.5755,-2.2365;3.75,1.8461,-1.5136;4.3257,-1.6328,1.1468;4.4465,.7933,1.8851;1.7487,-.0494,.6761;-.9932,-.1148,.9615;-2.3142,.2855,.4023;-3.121,-.5136,-.296;2.0016,.69,-1.7444;4.9509,.0149,-.0054;4.6502,-.7945,-1.9711;3.038,-1.4973,-2.1631;3.6076,-.26,-3.2799;3.2691,2.6328,-.9324;3.7416,2.1531,-2.5595;4.7935,1.7781,-1.2037;4.1266,-2.2979,.3058;5.3526,-1.8098,1.469;3.6708,-1.9137,1.9689;3.7832,.6411,2.7343;4.3526,1.8289,1.5567;5.4691,.6523,2.237;-.8062,.4219,1.8894;-.9604,-1.1818,1.1694; 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 968 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 764 ENuc 1660.7387230996 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 8.901e-05 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 0.114 sec Total time needed 0.334 sec 17 17 17 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7554,1.9308,.6487;-4.6294,-.0156,-.9215;-2.7025,-2.1378,-.6444;.2661,.3215,-.2818;1.6276,-.4154,1.8339;2.9112,.1063,.0336;3.0119,.5225,-1.3709;4.1776,-.1727,.7386;3.6151,-.5755,-2.2365;3.75,1.8461,-1.5136;4.3257,-1.6328,1.1468;4.4465,.7933,1.8851;1.7487,-.0494,.6761;-.9932,-.1148,.9615;-2.3142,.2855,.4023;-3.121,-.5136,-.296;2.0016,.69,-1.7444;4.9509,.0149,-.0054;4.6502,-.7945,-1.9711;3.038,-1.4973,-2.1631;3.6076,-.26,-3.2799;3.2691,2.6328,-.9324;3.7416,2.1531,-2.5595;4.7935,1.7781,-1.2037;4.1266,-2.2979,.3058;5.3526,-1.8098,1.469;3.6708,-1.9137,1.9689;3.7832,.6411,2.7343;4.3526,1.8289,1.5567;5.4691,.6523,2.237;-.8062,.4219,1.8894;-.9604,-1.1818,1.1694; 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" 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32nClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:-2.7554,1.9308,.6487;-4.6294,-.0156,-.9215;-2.7025,-2.1378,-.6444;.2661,.3215,-.2818;1.6276,-.4154,1.8339;2.9112,.1063,.0336;3.0119,.5225,-1.3709;4.1776,-.1727,.7386;3.6151,-.5755,-2.2365;3.75,1.8461,-1.5136;4.3257,-1.6328,1.1468;4.4465,.7933,1.8851;1.7487,-.0494,.6761;-.9932,-.1148,.9615;-2.3142,.2855,.4023;-3.121,-.5136,-.296;2.0016,.69,-1.7444;4.9509,.0149,-.0054;4.6502,-.7945,-1.9711;3.038,-1.4973,-2.1631;3.6076,-.26,-3.2799;3.2691,2.6328,-.9324;3.7416,2.1531,-2.5595;4.7935,1.7781,-1.2037;4.1266,-2.2979,.3058;5.3526,-1.8098,1.469;3.6708,-1.9137,1.9689;3.7832,.6411,2.7343;4.3526,1.8289,1.5567;5.4691,.6523,2.237;-.8062,.4219,1.8894;-.9604,-1.1818,1.1694; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S O N C H 2.3800 2.4900 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 1795 GEPOL Volume 2298.3700 GEPOL Surface-area 1208.3457 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -2299.56862638 1660.73872310 -3960.30734948 -6468.52104179 2508.21369230 -0.01902087 -4594.11295210 2294.54432571 2.00218967 79.000060390115 79.000060390115 158.000120780231 -134.005094134960 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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75.8260 76.6359 77.0725 77.5631 77.7599 77.9006 78.0829 78.3677 78.5595 78.9003 79.2234 79.2568 79.6215 79.7269 79.7574 80.1125 80.4580 80.6745 81.1508 81.6222 81.9932 82.2286 82.5225 82.9548 83.0515 83.2323 83.5794 83.7140 83.9078 84.1179 84.3079 84.6428 84.9896 85.0762 85.3193 85.3971 85.4872 85.9901 86.0930 86.2103 86.3590 86.8756 86.9437 87.3251 87.4731 87.7829 87.8345 87.9827 88.2079 88.4768 88.7641 88.9480 89.2097 89.6507 89.7247 89.8277 90.2134 90.3705 90.4747 90.8106 90.9945 91.1275 91.4840 91.8475 92.0736 92.3247 92.3753 92.4683 92.8295 93.1529 93.3996 93.5533 93.9869 94.0897 94.2414 94.4290 94.8156 95.1488 95.2360 95.6263 95.6782 95.9568 96.1135 96.2914 96.3862 96.6167 96.7958 97.0287 97.4231 97.6819 97.8528 98.3281 98.8351 98.8597 99.0522 99.2656 99.2902 99.5330 99.8708 100.2845 100.4800 100.5890 100.9950 101.1431 101.3881 101.6025 101.7205 102.2860 102.6825 102.7717 103.0987 103.3626 103.4721 103.7701 103.9280 104.4436 104.6696 104.7126 105.1532 105.2090 106.0267 106.1581 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