Orca 5.0.4 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 17s13p8d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 6s5p4d1f 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 C C C C C C C H H H H O C C C H H C H H H H H H N H Br 1 1 1 1 1 1 1 2 2 2 2 3 1 1 1 2 2 1 2 2 2 2 2 2 4 2 5 242.02779999999998 AuxInfo=1/0/N:2,1,15,18,3,4,13,14,5,6,7,27,25,12/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1/rA:27nC3C3C3C3CC3C3HHHHO1CCCHHCHHHHHHNHBr/rB:s1;s2;s1;s3;s4;s5s6;s1;s2;s3;s4;s7;;;s13;s13;s13;s14s15;s14;s14;s15;s15;s18;s18;s6s13s14;s5;s5;/rC:-1.2621,2.5113,-.6748;-2.5048,2.0569,-.193;-2.7614,.9049,.5144;.0126,1.9709,-.5338;-1.8147,-.077,.9434;.4648,.8827,.2378;-.398,.2366,1.2674;-1.3023,3.4264,-1.2799;-3.3709,2.6859,-.4342;-3.8093,.6832,.7546;.7909,2.5142,-1.0813;.0479,-.0988,2.3536;2.6404,.9185,-.9291;2.333,-.6723,.8675;3.7181,-.1518,-.9989;3.0565,1.9103,-.6544;2.0959,1.0378,-1.8833;3.7884,-.6586,.4328;1.8215,-1.6166,.5849;2.1924,-.5331,1.9487;3.3935,-.9651,-1.6757;4.6748,.2419,-1.3811;4.262,-1.6499,.5299;4.3615,.0501,1.0612;1.7344,.4445,.1207;-2.2025,-.7652,1.7058;-1.5367,-1.6249,-.6706; Method Hartree-Fock(GTOs) IntName ts-rad-int-1 HFTyp UHF Charge 0 Mult 2 NEL 129 Dim 633 ENuc 1226.2395089070 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 TolErr 5.000e-07 Smallest eigenvalue 1.876e-05 Time for diagonalization 0.086 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.049 sec Total time needed 0.138 sec 0 2 UHF def2-TZVPP def2-TZVPP/C DLPNO-CCSD(T) TightSCF CPCM(acetonitrile) pal nprocs 8 end #cpu cores %maxcore 4000 #amount of memory dedicated to each process mdci TCutPNO 3.33e-7 # cutoff for PNO occupation numbers. This is the main truncation parameter TCutPairs 1e-4 # cut-off for estimated pair correlation energies. This exploits the locality in the internal space TCutMKN 1e-3 # this is a technical parameter here that controls the domain size for the local fit to the PNOs. It is conservative. 242.02779999999998 AuxInfo=1/0/N:2,1,15,18,3,4,13,14,5,6,7,27,25,12/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,11.3,14.1/rA:27nC3C3C3C3CC3C3HHHHO1CCCHHCHHHHHHNHBr/rB:s1;s2;s1;s3;s4;s5s6;s1;s2;s3;s4;s7;;;s13;s13;s13;s14s15;s14;s14;s15;s15;s18;s18;s6s13s14;s5;s5;/rC:-1.2621,2.5113,-.6748;-2.5048,2.0569,-.193;-2.7614,.9049,.5144;.0126,1.9709,-.5338;-1.8147,-.077,.9434;.4648,.8827,.2378;-.398,.2366,1.2674;-1.3023,3.4264,-1.2799;-3.3709,2.6859,-.4342;-3.8093,.6832,.7546;.7909,2.5142,-1.0813;.0479,-.0988,2.3536;2.6404,.9185,-.9291;2.333,-.6723,.8675;3.7181,-.1518,-.9989;3.0565,1.9103,-.6544;2.0959,1.0378,-1.8833;3.7884,-.6586,.4328;1.8215,-1.6166,.5849;2.1924,-.5331,1.9487;3.3935,-.9651,-1.6757;4.6748,.2419,-1.3811;4.262,-1.6499,.5299;4.3615,.0501,1.0612;1.7344,.4445,.1207;-2.2025,-.7652,1.7058;-1.5367,-1.6249,-.6706; Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C H O N Br 2.0400 1.3200 1.8240 1.8600 2.2200 Calculating surface done! ( 0.0s) GEPOL surface points 1436 GEPOL Volume 1711.1106 GEPOL Surface-area 885.9311 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -3125.99731623 1226.23950891 -4352.23682514 -6775.62080268 2423.38397755 -0.01631127 -6251.26658799 3125.26927176 2.00023295 1.262713 0.5 0.750000 0.512713 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 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13.0294 13.3187 13.5963 13.8582 14.0853 14.3418 14.5121 14.7723 14.8526 15.0173 15.3059 15.3551 15.5070 15.6646 15.7337 15.8281 15.9959 16.0948 16.3086 16.3725 16.4555 16.7660 16.7842 16.9741 17.3591 17.3759 17.5978 17.6701 17.7858 17.9862 18.1041 18.2916 18.3405 18.7206 18.9839 19.2510 19.7857 19.8984 19.9581 20.5324 20.6220 21.2543 21.4493 21.7161 21.8738 22.1288 22.5787 22.7446 22.8640 23.0891 23.3900 24.0334 24.2301 24.4295 24.6264 24.8221 25.1738 25.6661 25.8153 26.1222 26.4925 26.8230 27.1318 27.2866 27.4888 27.8476 27.9929 28.2884 28.4870 28.8711 29.0989 29.6782 30.0133 30.2844 30.4672 30.7816 31.0205 31.3052 31.8322 32.0533 32.1523 32.4546 32.7626 32.9051 33.0234 33.1953 33.4746 33.7105 33.9170 34.3583 34.4490 34.7046 35.3711 35.4875 35.5457 35.7074 36.0110 36.3733 36.3914 36.8066 37.1377 37.2480 37.6892 37.8688 38.3033 38.5249 38.6329 38.8439 39.0654 39.1277 39.3346 39.8350 40.2152 40.3104 40.4233 40.9796 41.1260 41.3225 41.8628 41.9346 42.2295 42.2799 42.4092 43.0310 43.2636 43.4023 43.6309 43.9946 44.2333 44.3735 44.8172 45.1286 45.1727 45.5051 45.6684 45.8499 46.1062 46.3072 46.5132 46.6854 46.7420 47.0978 47.2360 47.3293 47.6662 47.8765 48.5001 48.5378 48.6725 48.9668 49.1636 49.5202 49.6822 50.0829 50.3641 50.4648 50.6172 50.9423 51.0981 51.4706 51.6687 52.0116 52.1116 52.3002 52.7345 52.9790 53.4558 53.5655 53.8021 54.0685 54.2302 54.6699 54.8000 55.3217 55.5867 55.7750 56.3510 56.4957 56.9383 57.7190 58.1753 58.3719 58.8003 59.0426 59.2614 59.8309 60.4995 60.9190 61.2127 61.5402 61.8328 62.1285 63.1013 63.2031 63.8976 64.8082 64.8563 65.1507 66.3001 67.3890 67.7430 68.1471 68.8466 69.0440 69.4302 70.0699 70.2945 70.8493 71.5801 72.3603 73.0941 73.5964 74.2365 74.3679 74.9375 75.4539 75.6414 75.8691 76.3048 76.9557 77.2098 77.5978 78.0791 78.2147 79.0783 79.7102 79.8958 80.0014 80.4334 81.0179 81.3455 81.7185 81.9558 82.2306 82.7232 82.8065 83.2632 83.4577 83.7999 84.2616 84.4923 84.7671 85.1536 85.3822 85.4027 85.6430 85.9065 86.3641 86.6488 86.8644 87.2866 87.7276 87.8675 88.0738 88.1578 88.5555 88.9403 89.2070 89.6159 89.8746 89.9589 90.2444 90.5043 90.7923 91.1410 91.4491 91.5357 91.6315 91.8449 92.2915 92.5427 92.6687 93.0396 93.4036 93.8844 93.9413 93.9664 94.4273 94.5422 94.9057 95.0919 95.3737 95.5806 95.7134 95.9350 95.9707 96.1014 96.5768 96.8322 97.0097 97.2941 97.3797 97.9256 98.0961 98.2961 98.6016 99.1723 99.3336 99.3963 99.7216 100.2347 100.4115 100.6537 100.7543 101.0949 101.2804 101.8739 101.9628 102.1115 102.4921 102.5803 102.7928 103.0019 103.3708 103.5291 104.1111 104.1959 104.5347 104.9475 105.0132 105.2972 105.4095 105.6154 105.9515 106.4651 106.5762 106.7524 107.3430 107.3661 107.7527 108.0490 108.5119 108.8313 109.3442 109.5855 109.9330 110.1229 110.1838 110.6782 110.8063 110.9913 111.0340 111.3580 111.6737 111.7686 112.1702 112.3124 112.7567 113.1214 113.5719 113.9907 114.0587 114.2704 114.5403 114.8377 115.1413 115.5204 115.9001 116.2965 116.5413 116.7894 117.3527 117.5287 117.8154 118.0993 118.2845 118.5878 118.8234 119.1661 119.4319 119.5722 119.9690 120.1568 120.4548 120.7419 120.9055 120.9697 121.2517 121.5869 122.0465 122.1055 122.4689 122.5893 122.9098 123.2036 123.3446 123.6417 123.7901 124.1922 124.2936 124.5287 124.7022 125.0856 125.2584 125.8296 126.1564 126.5887 126.7608 127.0021 127.2336 127.6138 128.0968 128.7168 128.8830 128.9629 129.7787 130.2078 130.7933 130.9050 131.2615 131.5412 132.4312 132.8010 133.1039 133.4178 133.7880 134.0077 134.3435 134.3760 135.5115 135.8281 135.8340 136.6884 136.8312 136.9637 137.1457 137.5832 137.9250 138.5144 138.5713 138.9362 139.5565 140.0800 140.1859 140.5993 140.9870 141.2342 141.7392 141.9320 142.5190 142.9394 143.3009 144.1639 144.2783 144.6020 145.7543 146.0445 146.3815 147.1933 147.7651 148.2597 148.8032 149.5549 149.9306 150.9266 151.0003 151.4213 151.5563 152.1874 152.4253 153.0566 153.5933 154.0902 154.3775 154.5895 154.9477 155.3360 155.3616 155.6706 156.3138 156.7869 157.0453 157.6651 157.7471 158.5542 159.6031 159.8959 160.3334 160.8844 161.4437 161.6989 162.0456 162.7670 163.6768 164.0070 164.3779 164.5189 164.8527 166.1815 167.0345 167.5154 168.2554 168.4034 169.8739 171.1021 172.6203 176.5467 176.9584 178.2346 179.7887 181.2359 183.7485 186.6577 190.2553 193.9394 194.5382 199.8958 206.9307 207.7735 223.6652 650.2975 653.5219 658.5341 659.2433 660.3530 661.5456 664.4991 667.5361 668.1106 670.3764 674.1328 943.0483 1238.8387 UP 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 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149.9697 150.9923 151.0394 151.5180 151.5934 152.2467 152.4888 153.1373 153.7055 154.1333 154.4197 154.7069 155.0051 155.4116 155.4181 155.7551 156.3553 156.8224 157.1417 157.7201 157.7849 158.6632 159.7097 159.9336 160.4699 161.0267 161.4927 161.7446 162.0826 162.7965 163.7865 164.0936 164.3917 164.5835 164.9266 166.2527 167.1010 167.5789 168.2993 168.4464 169.9052 171.1424 172.6571 176.6648 177.0173 178.3221 179.8676 181.4567 183.7983 186.7885 190.7469 194.4236 194.6112 200.2980 207.0630 207.8766 223.8064 650.3086 653.5091 658.5620 659.1717 660.4100 661.6175 664.5128 667.5361 668.1076 670.3641 674.1355 943.1817 1238.9759 DOWN 0.0000000 1.0000000 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 C C C C C C C H H H H O C C C H H C H H H H H H N H Br -0.110039 -0.126960 -0.152433 -0.183975 0.117478 0.095001 0.332258 0.123535 0.130740 0.134432 0.112359 -0.493622 -0.037552 -0.036466 -0.092641 0.076678 0.076427 -0.092034 0.065675 0.094829 0.058097 0.069836 0.067443 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C C C C C C H H H H O C C C H H C H H H H H H N H Br 6.1100 6.1270 6.1524 6.1840 5.8825 5.9050 5.6677 0.8765 0.8693 0.8656 0.8876 8.4936 6.0376 6.0365 6.0926 0.9233 0.9236 6.0920 0.9343 0.9052 0.9419 0.9302 0.9326 0.9423 7.1160 0.8092 35.3615 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 7.0000 1.0000 35.0000 -0.1100 -0.1270 -0.1524 -0.1840 0.1175 0.0950 0.3323 0.1235 0.1307 0.1344 0.1124 -0.4936 -0.0376 -0.0365 -0.0926 0.0767 0.0764 -0.0920 0.0657 0.0948 0.0581 0.0698 0.0674 0.0577 -0.1160 0.1908 -0.3615 3.8817 3.8952 3.9075 3.8056 3.7232 3.8323 4.0360 0.9984 0.9984 1.0054 1.0083 1.9479 3.8897 3.8840 3.9195 0.9936 0.9981 3.9148 1.0024 1.0035 1.0159 1.0161 1.0167 1.0139 3.1018 0.9906 0.9168 3.5677 3.6705 3.6234 3.5711 3.6832 3.6267 4.0215 0.9930 0.9952 1.0014 1.0050 1.9119 3.8892 3.8835 3.9195 0.9933 0.9979 3.9148 1.0022 1.0034 1.0159 1.0161 1.0167 1.0139 3.0672 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