Orca 4.0.1.2 RELEASE 1 2 3 18s5p2d1f 5s2p1d 18s5p2d1f 4s3p2d1f 3s2p1d 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H 1 1 1 1 1 1 2 2 2 2 2 1 3 2 100.0743 AuxInfo=1/0/N:4,3,5,2,6,12,1,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14C3C3C3C3C3C3HHHHHC3O1H/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;/rC:;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName Benzaldehyde_solvent HFTyp RHF Charge 0 Mult 1 NEL 56 Dim 324 ENuc 321.6009164678 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 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 3.340e-05 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.050 sec 6 6 6 6 6 6 1 1 1 1 1 6 8 1 100.0743 AuxInfo=1/0/N:4,3,5,2,6,12,1,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14C3C3C3C3C3C3HHHHHC3O1H/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;/rC:;;;;;;;;;;;;;; 0 1 cc-pVTZ AutoAux printbasis DLPNO-CCSD(T) TightSCF pal nprocs 24 maxcore 5000 %cpcm smd true solvent "CH2Cl2" 3.53197 -1.85021 1.68176 2.64101 -1.92963 0.71138 -0.00033 0.00001 -0.00032 1.82603 4.64140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H -0.100661 0.059989 0.024377 0.052225 0.026147 0.066339 -0.009662 -0.015858 -0.011668 -0.015563 -0.013386 -0.135873 0.098247 -0.024654 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H 5.9868 6.1737 6.1787 6.1525 6.1788 6.1743 0.8155 0.8103 0.8084 0.8100 0.8103 5.7847 8.4235 0.8924 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 0.0132 -0.1737 -0.1787 -0.1525 -0.1788 -0.1743 0.1845 0.1897 0.1916 0.1900 0.1897 0.2153 -0.4235 0.1076 3.4850 3.8177 3.7518 3.7789 3.7515 3.8069 0.9678 0.9633 0.9631 0.9632 0.9821 4.0230 2.0681 0.9707 3.4850 3.8177 3.7518 3.7789 3.7515 3.8069 0.9678 0.9633 0.9631 0.9632 0.9821 4.0230 2.0681 0.9707 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 1.3418 1.2831 0.9616 1.3607 0.9651 1.3727 0.9671 1.3382 0.9666 1.3973 0.9681 0.9582 2.0399 0.9999 0 1 0 5 0 11 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 9 5 10 11 12 11 13 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H 0.013209 -0.173700 -0.178724 -0.152475 -0.178834 -0.174342 0.184458 0.189668 0.191639 0.189960 0.189745 0.215321 -0.423492 0.107566 100.0743 AuxInfo=1/0/N:4,3,5,2,6,12,1,13/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.1/rA:14C3C3C3C3C3C3HHHHHC3O1H/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s1;s12;s12;/rC:;;;;;;;;;;;;;; Epsilon 8.9300 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM C H O 1.8500 1.2000 2.1140 Solvent: CH2CL2 Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Calculating surface done! ( 0.0s) GEPOL surface points 456 GEPOL Volume 879.9800 GEPOL Surface-area 520.6264 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -343.56316563 321.60091647 -665.16408209 -1103.10631006 437.94222796 -0.01292048 -686.66894966 343.10578403 2.00133306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 0.0000 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 -559.2115 -308.2968 -306.0732 -306.0056 -305.9832 -305.9204 -305.7717 -305.7642 -37.7657 -31.6868 -28.3551 -27.8844 -24.1152 -22.7444 -21.3183 -19.3428 -18.2570 -17.6001 -16.6091 -16.5481 -16.1381 -15.0339 -14.1123 -13.5630 -13.5386 -11.5847 -9.4642 -9.4065 1.9911 3.3130 4.2844 4.6852 5.1135 5.5148 5.5348 6.0077 6.5420 8.6770 8.8261 9.6146 10.1499 10.7646 11.2089 11.2930 11.4965 12.4679 12.6003 12.6237 13.1818 13.6545 13.9205 14.1795 14.5436 15.0745 15.3644 15.4924 15.7449 15.9390 16.1296 16.6027 16.6811 17.2794 17.3420 17.3584 18.0402 18.3322 18.7877 19.0164 20.0065 20.1824 20.6175 21.3263 21.3333 21.8930 22.4668 23.1243 23.3300 24.5749 24.6922 24.9768 25.1022 25.6426 26.3895 27.0068 27.3399 27.7307 27.8277 27.9340 28.2496 28.8608 29.7019 30.1316 30.8085 31.8634 31.9852 32.6003 32.8988 32.9967 34.2755 34.5604 34.7769 35.7870 36.3042 37.1106 37.1258 37.6729 38.1971 39.4645 39.7647 40.4347 40.5576 41.1565 41.4156 41.7394 42.0432 42.8586 43.1873 43.2518 43.6185 43.8023 44.2170 44.3088 45.7146 45.8103 47.1894 47.8994 47.9219 49.1858 50.1382 53.2017 54.5034 54.5890 55.8414 57.7092 59.3986 60.2044 61.0224 61.5645 62.9373 63.2836 64.6593 64.8069 65.4001 65.9835 66.5616 67.1261 67.6565 68.3167 69.3441 69.9793 70.1620 72.1584 72.2298 73.1615 73.7245 74.7735 74.8560 75.1570 76.0181 76.4577 77.2295 77.5799 78.7819 79.1893 79.6545 80.2977 80.6458 81.2659 81.4251 82.1692 82.7161 82.8167 82.9613 83.3734 84.5940 85.0314 85.3826 86.0387 86.8754 87.5990 88.1325 88.5231 88.7549 88.9188 89.7110 89.8349 89.8577 90.1286 90.9323 91.5289 91.9602 92.1665 92.3374 92.7842 93.0108 93.3856 94.0422 94.0992 94.3022 94.5662 94.7890 95.1256 96.3052 96.3478 97.2723 97.6790 98.2855 99.2553 99.3221 99.5951 99.8518 100.2328 100.5950 100.6528 101.5684 102.0683 102.5715 102.8398 103.2129 104.8277 106.1521 106.3859 107.4190 107.9108 108.1415 108.8599 109.7735 109.9739 111.2632 111.3769 111.5360 112.2114 112.7057 112.9473 113.0606 113.0821 113.7094 114.5125 114.8775 115.1086 115.5034 115.9624 116.8379 117.1294 119.0254 119.8262 120.3499 120.9663 121.2349 121.4665 121.8840 123.1296 123.5083 123.9818 124.0316 124.5634 125.1749 126.1494 126.4924 126.9412 126.9964 127.5511 127.8561 128.3805 128.4150 129.3399 130.6896 131.1706 133.4229 135.1593 135.6265 136.7035 137.0594 137.8219 138.9240 139.2311 139.3004 140.4924 140.7269 142.1249 143.2469 143.7841 145.3219 145.7738 146.3513 146.9574 148.0572 148.7525 150.1268 151.1979 153.0850 154.1996 154.5307 156.2805 156.8609 159.6740 162.0006 163.8195 164.9250 165.9775 166.6664 170.4208 172.1679 173.6306 175.3386 176.9233 180.9212 183.8406 185.1232 187.3980 189.8845 194.6175 199.5145 203.8229 205.7817 207.2327 252.7938 318.8104 347.2248 363.5359 367.2722 382.7217 389.0529 442.0598 -343.558789296 -344.901724492 0.012635554 DLPNO BASED -0.065226367 -1.408161563 -344.901724492 -344.966950859 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H 0.068670 -0.185707 -0.172259 -0.187196 -0.169953 -0.227691 0.190683 0.197731 0.200169 0.198978 0.186859 0.074377 -0.285846 0.111187 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H -0.099607 0.050963 0.029066 0.041318 0.030514 0.053163 -0.010474 -0.013907 -0.012247 -0.013648 -0.017092 -0.187494 0.182397 -0.032952 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C H H H H H C O H 5.9313 6.1857 6.1723 6.1872 6.1700 6.2277 0.8093 0.8023 0.7998 0.8010 0.8131 5.9256 8.2858 0.8888 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 8.0000 1.0000 0.0687 -0.1857 -0.1723 -0.1872 -0.1700 -0.2277 0.1907 0.1977 0.2002 0.1990 0.1869 0.0744 -0.2858 0.1112 3.5602 3.9117 3.8591 3.8858 3.8495 3.9293 0.9731 0.9674 0.9668 0.9668 0.9944 4.1830 2.4879 0.9813 3.1732 3.5235 3.4703 3.4975 3.4617 3.5388 0.9069 0.9021 0.9014 0.9014 0.9273 3.8252 2.0373 0.9084 0.3870 0.3881 0.3889 0.3882 0.3878 0.3905 0.0662 0.0653 0.0654 0.0653 0.0670 0.3578 0.4506 0.0729 1.2471 1.1790 0.8720 -0.1138 1.2516 0.8990 1.2709 0.9026 1.2330 0.9020 1.2915 0.9031 0.8961 2.0109 0.9228 0 1 0 5 0 11 0 12 1 2 1 6 2 3 2 7 3 4 3 8 4 5 4 9 5 10 11 12 11 13 -344.966950859009 3.53197 -2.10870 1.42328 2.64101 -2.00983 0.63117 -0.00033 0.00009 -0.00024 1.55695 3.95746