Orca 4.2.1 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 27 28 29 30 31 32 33 34 35 36 Cl O N N C C C C C C 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 H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1621.1219064263 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.502e-06 Time for diagonalization 0.445 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.186 sec Total time needed 0.634 sec 17 8 7 7 6 6 6 6 6 6 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 1 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 271.63699999999983 AuxInfo=1/0/N:9,11,16,12,14,15,17,18,19,6,13,10,8,20,7,5,1,4,3,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.2/rA:37ClONN2CCCC3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3;s5;s2s6;s5;s5;s7;s3;s8;s4s8;s10;s10;s12;s14;s15;s4s16;s1s17s18;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.3s) GEPOL surface points 1274 GEPOL Volume 2139.3706 GEPOL Surface-area 1090.0949 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1264.88431891 1621.12190643 -2886.00622534 -4947.31483199 2061.30860665 -0.02676419 -2525.53680103 1260.65248211 2.00335686 75.999820503617 75.999820503617 151.999641007235 -100.552149590783 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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90.1975 90.3597 90.5436 90.9101 91.0520 91.2045 91.4104 91.6999 91.8148 91.9815 92.0429 92.2937 92.4161 92.5682 92.8176 93.0177 93.1075 93.2176 93.3529 93.6386 93.8231 94.0225 94.1815 94.2245 94.4455 94.7376 94.8959 95.2011 95.2822 95.3500 95.5131 95.8067 96.1015 96.2304 96.5503 96.8370 96.9825 97.1649 97.4038 97.6538 97.7445 97.8982 98.1056 98.1119 98.3113 98.3443 98.5003 98.6174 98.8129 99.2415 99.5141 99.6231 99.8606 99.9879 100.0924 100.2509 100.5578 100.6352 100.7131 100.9132 101.1987 101.5953 101.7922 102.0017 102.3544 102.3891 102.8875 103.1736 103.3357 103.5364 103.8063 104.0566 104.2830 104.4998 104.6543 104.7695 105.0958 105.2198 105.5276 105.5749 105.6859 105.8562 105.8936 106.2865 106.6022 106.7869 106.9198 107.1751 107.3375 107.4075 107.5903 107.8054 107.9550 108.3489 108.4410 108.5878 109.0150 109.0448 109.2073 109.4302 109.5695 109.7328 109.9339 110.2424 110.3324 110.7843 110.9370 111.0238 111.3819 111.4530 111.7914 112.2033 112.6440 112.7888 113.0540 113.2749 113.5104 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141.8747 142.1789 142.6421 142.8919 143.1956 143.3541 143.7618 144.3296 144.6366 144.7764 145.1181 145.5992 145.6251 145.8232 146.2329 146.3249 146.9955 147.2536 147.4760 147.8429 147.9714 148.1604 148.3394 148.3971 148.6157 148.7802 149.2846 149.7291 150.1546 150.2608 150.3609 150.8357 150.9072 151.0749 151.4974 152.1118 152.2513 153.0574 153.2989 153.6172 154.3830 155.0444 155.5251 155.7748 156.2253 156.4910 157.0419 157.2736 157.5166 157.7948 158.0106 158.8213 158.9169 159.5127 159.8459 159.9858 160.4203 161.0523 161.5157 162.0227 162.9957 163.3273 163.8066 165.0674 165.7255 168.0482 169.9609 170.7744 171.1771 171.6225 172.1160 174.5535 179.7372 183.8447 187.5489 189.6155 193.7704 195.9196 202.6445 213.8348 221.5894 222.9397 223.4364 227.2973 229.5171 294.8349 297.3789 312.5047 616.6525 626.2092 626.5544 630.4094 633.4909 633.7754 634.6025 635.2820 637.4410 637.8023 641.8936 643.1839 648.8860 649.8276 650.4053 655.5751 711.9617 888.9359 894.5374 1215.5218 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 30 31 32 33 34 35 36 Cl O N N C C C C C C 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 H -0.104778 -0.360533 -0.047155 -0.369344 0.394719 -0.237016 0.239148 -0.121557 -0.342305 0.004901 -0.206491 -0.107904 -0.064050 -0.256659 -0.236513 -0.172191 -0.147571 -0.151101 0.019252 0.092591 0.113405 0.105090 0.128119 0.101694 0.112151 0.107502 0.116384 0.110100 0.098947 0.149186 0.129409 0.148935 0.151994 0.159552 0.146883 0.146424 0.148783 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 Cl O N N C C C C C C 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 H 17.1048 8.3605 7.0472 7.3693 5.6053 6.2370 5.7609 6.1216 6.3423 5.9951 6.2065 6.1079 6.0640 6.2567 6.2365 6.1722 6.1476 6.1511 5.9807 5.9074 0.8866 0.8949 0.8719 0.8983 0.8878 0.8925 0.8836 0.8899 0.9011 0.8508 0.8706 0.8511 0.8480 0.8404 0.8531 0.8536 0.8512 17.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 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