Orca 4.2.1 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s1p 5s3p2d1f 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C O O C C H H C H H C H H H C H H C H 1 2 1 1 2 2 3 3 2 3 3 2 3 3 3 2 3 3 2 3 132.0731 AuxInfo=1/0/N:12,16,9,19,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.1/rA:20O1C3OOCCHHCHHCHHHCHHCH/rB:s1;s2;s2;s4;s3s5;s5;s6;s6;s9;s9;s9;s12;s12;;s12s15;s16;;s5s16s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation P86 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 600 IntName cis-chc_sp HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 370 ENuc 579.4064604165 Eh CNVDIIS on DIISMaxIt 0 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.001000 CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 CNVRico off MaxIter 500 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 3.320e-05 Time for diagonalization 0.850 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.972 sec 8 6 8 8 6 6 1 1 6 1 1 6 1 1 1 6 1 1 6 1 132.0731 AuxInfo=1/0/N:12,16,9,19,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.1/rA:20O1C3OOCCHHCHHCHHHCHHCH/rB:s1;s2;s2;s4;s3s5;s5;s6;s6;s9;s9;s9;s12;s12;;s12s15;s16;;s5s16s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; 0 1 RKS BP86 D3BJ def2-TZVP def2/J SlowConv TightSCF NoFinalGrid Grid6 scf MaxIter 500 maxcore 1900 pal nprocs 4 cpcm SMD True SMDsolvent "DIBUTYLETHER" 132.0731 AuxInfo=1/0/N:12,16,9,19,6,5,2,1,3,4/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.3,8.1/rA:20O1C3OOCCHHCHHCHHHCHHCH/rB:s1;s2;s2;s4;s3s5;s5;s6;s6;s9;s9;s9;s12;s12;;s12s15;s16;;s5s16s18;s19;/rC:;;;;;;;;;;;;;;;;;;;; Epsilon 3.0473 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O C H 2.2940 1.8500 1.2000 Solvent: DIBUTYLETHER Soln 1.3992 Soln25 1.3968 Sola 0.0000 Solb 0.4500 Solg 35.9800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.1s) GEPOL surface points 673 GEPOL Volume 1260.9603 GEPOL Surface-area 643.6062 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 1.7s -498.67612053 579.40646042 -1078.08258095 -1827.83136391 749.74878297 -0.00919397 -994.97550357 496.29938304 2.00478892 38.000007015259 38.000007015259 76.000014030519 -64.764313064113 -2.802803510938 -67.567116575051 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 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15.1270 15.4614 15.6815 16.0287 16.4426 17.2242 17.5488 18.4450 19.3640 19.5046 19.9591 20.0571 20.7045 21.4433 21.7546 22.3130 22.4390 22.6952 22.9469 23.3919 23.6021 23.7899 24.2953 24.5485 25.3114 25.9113 26.1058 26.2327 26.9984 27.6504 28.1122 28.5276 29.3139 29.4138 29.7281 30.4949 30.7862 31.2034 31.9518 32.1612 32.3084 32.5663 33.0000 33.4104 34.1573 35.0475 35.5854 37.1477 37.2087 37.8388 38.1356 38.5296 39.4465 39.9007 40.4111 40.5049 40.9607 41.3897 41.8058 42.3743 42.7481 42.9538 43.2255 44.1286 44.5411 45.4824 45.7211 46.1299 46.5405 47.0410 47.4177 47.7035 48.1970 48.8081 49.0986 49.3905 49.8026 50.1971 50.6417 51.2701 51.7768 52.3448 52.5070 52.7171 53.0439 53.3129 53.6275 54.0240 54.2967 54.8939 55.2674 55.6273 56.9374 57.7639 58.4855 58.9654 59.5280 59.9671 60.4008 61.7149 62.0902 62.3054 62.9686 63.4579 64.0423 64.2733 64.6534 65.4949 65.6303 66.3819 66.4891 67.3014 67.5698 67.6857 68.6775 68.9932 69.5627 69.7540 69.9900 70.1982 70.7518 70.9792 71.3640 71.9867 72.4324 72.9418 73.5742 73.9789 74.3674 75.1517 75.6672 75.9828 76.2013 76.5684 76.9818 77.4132 77.4710 78.5958 78.9049 79.7087 79.7573 80.0021 80.5361 81.0058 81.5563 81.7125 82.3038 82.5843 83.0894 83.2612 83.5859 84.2587 84.3966 84.5953 85.4039 85.5539 86.0374 86.6074 86.8134 87.1390 87.5662 88.1558 88.3591 88.4226 88.8713 89.2929 89.7745 90.0781 90.2214 91.2624 91.5366 92.4278 92.6971 93.0143 93.3969 93.8617 94.0919 94.5656 95.4583 96.3235 96.4412 96.9086 97.6861 98.3935 99.0493 99.6753 100.6081 101.4177 101.7162 102.0820 102.7876 103.8858 105.0307 105.1237 105.4245 106.3719 107.3150 107.7303 107.9294 108.9853 109.0740 109.6729 110.0707 110.5490 111.1592 111.7796 112.8451 113.4647 114.6508 115.9643 117.4755 118.3579 119.1681 119.6931 120.2566 121.1806 121.9823 125.0484 125.7382 127.5670 128.1422 128.8716 129.1700 129.6698 131.3879 132.3707 134.4162 135.5981 137.2726 138.4572 138.8151 143.0757 144.0634 145.2726 146.2960 146.9936 151.1283 151.4905 153.1560 154.4043 154.9967 159.3467 160.4786 161.8769 165.7826 166.1420 166.7926 169.4849 171.0717 171.7683 177.7248 178.9347 179.8471 181.7122 181.8610 182.2514 183.3843 184.6952 187.6415 190.5894 191.5009 194.8834 198.8649 199.3152 601.2814 601.9930 603.5087 604.9655 606.0170 606.6333 630.4380 1182.3685 1191.0888 1195.0594 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C O O C C H H C H H C H H H C H H C H -0.300519 0.280604 -0.232875 -0.225797 0.033303 0.107035 0.121007 0.119715 -0.228279 0.119365 0.130873 -0.212856 0.116257 0.115741 0.118779 -0.259294 0.129246 0.125590 -0.172205 0.114313 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C O O C C H H C H H C H H H C H H C H 0.093061 -0.637495 0.283999 0.282435 -0.253648 -0.253099 0.155318 0.153430 -0.244092 0.156177 0.150298 -0.260040 0.144008 0.142364 0.142678 -0.261128 0.145668 0.151350 -0.244480 0.153197 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C O O C C H H C H H C H H H C H H C H 8.3005 5.7194 8.2329 8.2258 5.9667 5.8930 0.8790 0.8803 6.2283 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