Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 5s2p1d 11s6p2d1f 14s9p3d1f 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 5s5p3d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H H C C H H N H C H H H Cl O H H 1 1 1 1 1 1 2 1 2 2 1 1 2 2 3 2 1 2 2 2 4 5 2 2 185.5661 AuxInfo=1/0/N:17,6,5,1,11,8,12,4,2,3,21,15;22/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:24C3C3C3C3C3C3HC3HHC3C3HHNHCHHHClOHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s12;s17;s17;s17;s2;;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName 8-chloro-2-methylquinoline_H2O_1_ACN_0_z_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 102 Dim 568 ENuc 841.8885305244 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 6.925e-06 Time for diagonalization 0.095 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.549 sec Total time needed 0.648 sec 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO PAL8 maxcore 8192 185.5661 AuxInfo=1/0/N:17,6,5,1,11,8,12,4,2,3,21,15;22/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:24C3C3C3C3C3C3HC3HHC3C3HHNHCHHHClOHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s3s12;s15;s12;s17;s17;s17;s2;;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;; -973.92970838 841.88853052 -1815.81823891 -2990.35611869 1174.53787978 -1947.35980189 973.43009351 2.00051325 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 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0.6083 1.0607 1.3156 1.5265 1.8507 2.2861 2.3296 2.5496 2.5586 2.7493 2.9245 3.1316 3.7134 4.0627 4.2059 4.2653 4.7050 4.8768 5.2161 5.5099 5.7701 5.8134 6.1792 6.3200 6.6855 6.7786 6.8416 7.1861 7.4822 7.7472 7.9225 8.2094 8.3088 8.3791 8.7768 9.0971 9.1172 9.4339 9.6658 9.7614 9.9376 10.3681 10.4921 11.0436 11.1089 11.3792 11.5303 11.5786 11.9032 12.0847 12.1131 12.5784 12.6477 12.7368 12.9432 13.3171 13.3636 13.5531 13.5926 13.6445 13.6643 14.0359 14.5247 14.7943 14.8473 15.0428 15.1979 15.5101 15.7352 16.1447 16.4114 16.5276 16.8536 17.0933 17.3457 17.4916 17.8760 17.9802 18.0755 18.2191 18.7001 19.3483 19.4502 19.8237 19.8662 20.2935 20.3201 20.5202 20.7257 20.7382 20.9538 21.3659 21.5066 21.6292 22.1828 22.5633 22.7777 23.3230 23.6915 23.7979 24.4523 24.7590 24.7892 25.0248 25.3511 25.5699 25.6065 25.8776 26.1822 26.3410 27.2817 27.5983 27.7935 28.0681 28.2296 28.5514 28.7887 29.1391 29.2436 29.8852 30.2050 30.2368 30.8077 31.0792 31.1394 31.4502 31.8481 32.2660 32.6762 32.7397 32.9004 33.6100 33.9168 34.3277 34.5051 34.7372 35.2530 35.6790 35.6994 35.8847 36.2111 36.7701 36.9477 37.0483 37.2650 37.6567 37.8598 38.3979 38.4743 38.8092 39.1751 39.6040 39.6387 39.9782 40.2094 40.6126 40.8155 41.3923 41.4661 41.9062 41.9783 42.5460 42.9945 43.0940 43.5241 44.2074 44.5670 44.9726 45.4306 45.8268 46.1086 46.6598 47.1092 47.3824 47.4807 47.7830 48.4417 48.6542 48.7404 49.3070 49.3995 50.0072 50.5614 50.5752 51.0331 51.5634 52.2101 52.4715 52.5193 52.8576 53.0343 53.0615 53.2035 53.6483 53.7848 54.2914 54.7720 55.0484 55.4584 55.7937 55.9574 56.6851 57.0999 57.8440 58.5354 58.8362 58.9586 59.6878 59.7362 59.9780 60.8231 61.0139 61.5357 62.1166 62.4764 63.1806 63.6339 63.9944 64.5274 65.1028 65.6597 66.3046 66.4291 66.8251 67.1179 67.1642 67.7411 68.6805 68.6944 69.0719 69.1792 70.1119 70.1326 70.5700 70.6039 70.8493 70.9516 72.9435 73.5459 74.4028 74.6355 75.1368 75.4293 76.7059 76.9800 77.6115 77.8816 77.9730 78.2679 78.3406 78.3982 78.9548 79.2966 79.3425 79.4632 80.6270 81.0280 81.2587 81.4427 81.7356 81.9851 82.1210 82.2867 82.7764 82.8209 83.6461 83.8109 84.1448 84.2617 84.5993 84.6333 85.0085 85.4376 85.6814 85.9748 86.1238 86.2660 86.7937 87.2094 87.3120 87.3884 87.6491 87.9945 88.3591 88.7172 88.7997 89.3651 89.4857 89.7639 89.8032 89.9744 90.5792 90.8828 91.1480 91.2695 91.4853 91.6694 91.7381 92.0657 92.8076 92.9354 93.3815 93.5741 93.9530 94.0592 94.0937 94.3360 94.4032 95.1044 95.2072 95.8676 95.9993 96.3872 96.3933 96.7739 96.8920 97.1079 97.3348 97.4761 97.8273 98.2538 98.4075 98.6651 98.7442 99.0795 99.1467 99.4256 99.6254 100.1656 100.4077 100.6269 101.1396 101.1732 101.3985 101.7968 102.0962 102.3966 102.4468 102.8490 103.4096 104.0463 104.5096 104.7333 104.8668 104.9249 105.8398 105.9505 106.4848 107.1430 107.2860 107.5191 107.9359 108.0960 108.7283 108.7747 108.9768 109.3005 109.7445 109.8771 110.2104 110.5459 110.7336 110.9443 111.4047 111.8954 112.2779 112.6435 112.6993 112.8488 113.4314 113.5896 113.6791 114.0884 114.6809 115.2775 115.3507 115.5240 115.9873 116.1644 116.5679 117.0529 117.2020 117.6629 117.7675 118.0360 118.4688 118.6921 119.1700 119.4288 119.5899 119.7678 119.8596 119.9715 120.7788 121.0551 121.3626 121.6589 121.9293 122.7245 123.1310 123.4783 123.7459 124.1668 124.9884 125.1884 125.5467 126.3057 127.1908 127.4909 128.3221 128.6711 129.1635 129.9664 130.4146 131.3504 131.8566 132.1659 132.4338 132.7017 133.3384 133.5325 133.9017 134.1311 135.1510 135.2655 135.5927 136.2508 136.6303 137.4207 137.9262 138.0369 138.2271 138.5432 139.4061 140.6356 141.2897 141.3945 142.2520 143.1767 143.1915 143.6019 144.8364 145.7605 145.7770 147.3056 147.4441 147.9448 148.4703 148.7931 149.1782 150.0821 150.3243 150.6320 151.3618 152.2004 152.8613 153.4699 153.6095 154.7168 155.4660 156.2148 157.0754 158.1038 158.4896 159.2726 159.7353 160.0777 160.5440 161.2145 162.5987 163.4543 165.3987 167.3381 167.7209 169.2950 171.4563 175.5733 175.8190 181.0244 182.5690 184.7156 185.4052 187.6278 188.4157 191.1594 191.4018 192.1142 193.2281 198.2195 210.7028 211.6845 217.7175 231.9244 233.8412 234.4227 238.5295 240.4088 309.5673 313.2007 328.2887 639.7316 649.5375 655.7634 656.0021 657.0842 659.5184 661.4295 667.9662 670.8198 679.5056 732.3662 934.2837 1229.8315 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 C C C C C C H C H H C C H H N H C H H H Cl O H H 0.008155 -0.132554 0.319004 -0.056994 -0.059614 -0.103637 0.136233 0.030869 0.131815 0.137802 -0.134132 0.268226 0.141040 0.157994 -0.173770 0.215032 -0.211375 0.122234 0.112873 0.112499 -0.048695 -0.497680 0.262312 0.262361 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H H C C H H N H C H H H Cl O H H 0.031519 -0.379736 -0.078191 -0.061172 0.048288 0.024366 0.040012 0.124418 0.036029 0.035035 0.013051 -0.011743 0.050504 0.030896 0.418101 0.013586 0.068501 0.032661 0.033570 0.033400 0.450733 0.274740 -0.114284 -0.114283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H C H H C C H H N H C H H H Cl O H H 5.9918 6.1326 5.6810 6.0570 6.0596 6.1036 0.8638 5.9691 0.8682 0.8622 6.1341 5.7318 0.8590 0.8420 7.1738 0.7850 6.2114 0.8778 0.8871 0.8875 17.0487 8.4977 0.7377 0.7376 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 17.0000 8.0000 1.0000 1.0000 0.0082 -0.1326 0.3190 -0.0570 -0.0596 -0.1036 0.1362 0.0309 0.1318 0.1378 -0.1341 0.2682 0.1410 0.1580 -0.1738 0.2150 -0.2114 0.1222 0.1129 0.1125 -0.0487 -0.4977 0.2623 0.2624 3.9470 4.0439 3.6668 3.8847 3.9923 4.0053 1.0009 3.8976 1.0052 1.0032 3.8120 3.7929 0.9994 1.0336 3.4433 1.0093 3.9052 1.0230 1.0011 1.0012 1.1890 1.9826 0.9903 0.9903 3.9470 4.0439 3.6668 3.8847 3.9923 4.0053 1.0009 3.8976 1.0052 1.0032 3.8120 3.7929 0.9994 1.0336 3.4433 1.0093 3.9052 1.0230 1.0011 1.0012 1.1890 1.9826 0.9903 0.9903 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 1.5692 1.2950 0.9642 1.2061 1.1159 1.3123 1.1547 1.2969 1.2024 1.6392 0.9386 0.9594 1.5277 0.9602 1.3409 0.9647 1.3761 0.9377 0.9260 0.9930 0.9913 0.9918 0.9725 0.9724 0 1 0 5 0 6 1 2 1 20 2 3 2 14 3 4 3 7 4 5 4 8 5 9 7 10 7 12 10 11 10 13 11 14 11 16 14 15 16 17 16 18 16 19 21 22 21 23 -973.929708383 -976.185503227 0.011523841 DLPNO BASED -0.106090758 -2.361885601 -976.185503227 -976.291593985 -976.291593984564 2.44860 -2.18260 0.26600 19.76505 -17.64884 2.11621 0.04084 -0.03573 0.00511 2.13287 5.42132