Orca 5.0.2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O O N C C C C C C C C C 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 H H H H H 1 2 2 2 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 397.7253999999997 AuxInfo=1/0/N:9,10,30,28,29,23,20,26,27,24,12,13,15,16,19,22,7,8,17,18,25,21,14,6,11,1,5,3,4,2/E:(1,2)(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,27.1,28.1/rA:52nClOO1ON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s2s3s6;s8;s8;s2;s12;s13;s14;s1s15s16;s17;s17;s4s19;s5s14;s20;s21s23;s4;s25;s25;s26;s27;s28s29;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s19;s20;s23;s24;s26;s27;s28;s29;s30;/rC:-2.3624,-3.0251,2.8041;2.4426,.619,.5251;2.8812,.5124,-1.6606;-2.3375,2.3902,.1027;2.8736,2.8557,2.9234;2.5099,-1.5381,-.4094;2.6632,-2.3415,-1.7179;1.2857,-1.8922,.4004;2.9281,-3.8096,-1.4007;1.4867,-2.212,-2.6783;2.6215,-.0424,-.6324;.0229,-1.4229,.0504;1.392,-2.7203,1.5108;2.5252,2.0327,.4676;-1.1024,-1.7665,.78;.2776,-3.0773,2.254;1.2864,2.6644,-.1231;-.9658,-2.5954,1.882;.0299,2.2139,.259;1.4094,3.711,-1.0246;-1.0962,2.8193,-.2753;2.7174,2.4742,1.8515;.2745,4.3231,-1.5332;-.9847,3.8767,-1.1656;-2.8551,1.2811,-.4939;-3.9754,.722,.1119;-2.33,.7169,-1.6506;-4.5656,-.4006,-.442;-2.9316,-.4131,-2.1895;-4.0455,-.9795,-1.5926;3.3837,-1.7821,.2102;3.5491,-1.9427,-2.2201;3.7958,-3.9353,-.7503;2.0729,-4.2761,-.9097;3.1246,-4.3676,-2.3165;.5855,-2.6769,-2.2764;1.721,-2.7194,-3.6149;1.2617,-1.1745,-2.9228;-.1048,-.7712,-.8049;2.3635,-3.0929,1.8117;3.4023,2.346,-.1091;-2.0743,-1.3906,.4912;.3782,-3.7187,3.1183;-.0831,1.4013,.9673;2.3905,4.0496,-1.3319;.3709,5.1431,-2.2316;-1.8784,4.3398,-1.5626;-4.3713,1.1703,1.0136;-1.4653,1.1474,-2.1389;-5.4339,-.8325,.0375;-2.5158,-.8514,-3.0874;-4.5042,-1.8622,-2.016; 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 functions 1714 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1249 ENuc 3068.4463568292 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 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 5.136e-06 Time for diagonalization 0.526 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.520 sec Total time needed 1.064 sec 17 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 397.7253999999997 AuxInfo=1/0/N:9,10,30,28,29,23,20,26,27,24,12,13,15,16,19,22,7,8,17,18,25,21,14,6,11,1,5,3,4,2/E:(1,2)(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,27.1,28.1/rA:52nClOO1ON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s2s3s6;s8;s8;s2;s12;s13;s14;s1s15s16;s17;s17;s4s19;s5s14;s20;s21s23;s4;s25;s25;s26;s27;s28s29;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s19;s20;s23;s24;s26;s27;s28;s29;s30;/rC:-2.3624,-3.0251,2.8041;2.4426,.619,.5251;2.8812,.5124,-1.6606;-2.3375,2.3903,.1027;2.8736,2.8557,2.9234;2.5099,-1.5381,-.4094;2.6632,-2.3415,-1.7179;1.2857,-1.8922,.4004;2.9281,-3.8096,-1.4007;1.4867,-2.212,-2.6783;2.6215,-.0424,-.6324;.0229,-1.4229,.0504;1.392,-2.7203,1.5108;2.5252,2.0327,.4676;-1.1024,-1.7665,.78;.2776,-3.0773,2.254;1.2864,2.6644,-.1231;-.9658,-2.5954,1.882;.0299,2.2139,.259;1.4094,3.711,-1.0246;-1.0962,2.8193,-.2753;2.7174,2.4742,1.8515;.2745,4.3231,-1.5332;-.9847,3.8767,-1.1656;-2.8551,1.2811,-.4939;-3.9754,.722,.1119;-2.33,.7169,-1.6506;-4.5656,-.4006,-.442;-2.9316,-.4131,-2.1895;-4.0455,-.9795,-1.5926;3.3837,-1.7821,.2102;3.5491,-1.9427,-2.2201;3.7958,-3.9353,-.7503;2.0729,-4.2761,-.9097;3.1246,-4.3676,-2.3165;.5855,-2.6769,-2.2764;1.721,-2.7194,-3.6149;1.2617,-1.1745,-2.9228;-.1048,-.7712,-.8049;2.3635,-3.0929,1.8117;3.4023,2.346,-.1091;-2.0743,-1.3906,.4912;.3782,-3.7187,3.1183;-.0831,1.4013,.9673;2.3905,4.0496,-1.3319;.3709,5.1431,-2.2316;-1.8784,4.3398,-1.5626;-4.3713,1.1703,1.0136;-1.4653,1.1474,-2.1389;-5.4339,-.8325,.0375;-2.5158,-.8514,-3.0874;-4.5042,-1.8622,-2.016; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 397.7253999999997 AuxInfo=1/0/N:9,10,30,28,29,23,20,26,27,24,12,13,15,16,19,22,7,8,17,18,25,21,14,6,11,1,5,3,4,2/E:(1,2)(4,5)(8,9)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.3,19.3,20.3,21.3,22.3,25.3,27.1,28.1/rA:52nClOO1ON1CCC3CCC3C3C3CC3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s2s3s6;s8;s8;s2;s12;s13;s14;s1s15s16;s17;s17;s4s19;s5s14;s20;s21s23;s4;s25;s25;s26;s27;s28s29;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;s19;s20;s23;s24;s26;s27;s28;s29;s30;/rC:-2.3624,-3.0251,2.8041;2.4426,.619,.5251;2.8812,.5124,-1.6606;-2.3375,2.3902,.1027;2.8736,2.8557,2.9234;2.5099,-1.5381,-.4094;2.6632,-2.3415,-1.7179;1.2857,-1.8922,.4004;2.9281,-3.8096,-1.4007;1.4867,-2.212,-2.6783;2.6215,-.0424,-.6324;.0229,-1.4229,.0504;1.392,-2.7203,1.5108;2.5252,2.0327,.4676;-1.1024,-1.7665,.78;.2776,-3.0773,2.254;1.2864,2.6644,-.1231;-.9658,-2.5954,1.882;.0299,2.2139,.259;1.4094,3.711,-1.0246;-1.0962,2.8193,-.2753;2.7174,2.4742,1.8515;.2745,4.3231,-1.5332;-.9847,3.8767,-1.1656;-2.8551,1.2811,-.4939;-3.9754,.722,.1119;-2.33,.7169,-1.6506;-4.5656,-.4006,-.442;-2.9316,-.4131,-2.1895;-4.0455,-.9795,-1.5926;3.3837,-1.7821,.2102;3.5491,-1.9427,-2.2201;3.7958,-3.9353,-.7503;2.0729,-4.2761,-.9097;3.1246,-4.3676,-2.3165;.5855,-2.6769,-2.2764;1.721,-2.7194,-3.6149;1.2617,-1.1745,-2.9228;-.1048,-.7712,-.8049;2.3635,-3.0929,1.8117;3.4023,2.346,-.1091;-2.0743,-1.3906,.4912;.3782,-3.7187,3.1183;-.0831,1.4013,.9673;2.3905,4.0496,-1.3319;.3709,5.1431,-2.2316;-1.8784,4.3398,-1.5626;-4.3713,1.1703,1.0136;-1.4653,1.1474,-2.1389;-5.4339,-.8325,.0375;-2.5158,-.8514,-3.0874;-4.5042,-1.8622,-2.016; 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14.4476 14.5380 14.6934 14.7755 14.8946 14.9692 15.0289 15.0875 15.1319 15.2744 15.3421 15.4674 15.5370 15.6218 15.6709 15.7560 15.8848 15.9510 16.0569 16.1473 16.2334 16.3513 16.4035 16.5120 16.7289 16.7896 16.9792 17.0685 17.1575 17.2720 17.2911 17.4431 17.4893 17.6114 17.8143 17.9130 18.0093 18.0748 18.2563 18.4877 18.5420 18.6002 18.6689 18.7799 18.9158 19.0917 19.3306 19.4016 19.4103 19.7907 19.9837 20.0260 20.2897 20.3364 20.4645 20.5664 20.6200 20.6938 20.8021 20.9131 21.0099 21.1032 21.2724 21.3406 21.4719 21.5814 21.6796 21.7346 21.8665 21.9547 22.1611 22.3352 22.3773 22.5040 22.6577 22.7530 22.7859 22.8385 23.0628 23.1401 23.3303 23.4969 23.5681 23.7462 23.7868 23.9320 24.0869 24.2372 24.4571 24.5581 24.7186 24.7910 24.8546 25.0348 25.0908 25.1028 25.3926 25.4664 25.4845 25.6791 25.7090 25.8610 26.0935 26.1547 26.2193 26.3099 26.6080 26.6852 26.8560 26.9548 27.1330 27.2800 27.4694 27.5127 27.5753 27.6346 27.7901 27.9926 28.0940 28.3039 28.4950 28.6171 28.6659 28.9076 28.9516 29.0680 29.1250 29.3164 29.3653 29.6218 29.8008 29.8993 29.9901 30.1788 30.2994 30.4738 30.5368 30.5999 30.8393 30.8934 31.0306 31.1245 31.3375 31.5023 31.5761 31.6861 31.7443 31.8231 31.9144 32.1366 32.2143 32.3345 32.3661 32.4673 32.5879 32.7036 32.8639 32.8689 33.0624 33.2572 33.3491 33.5263 33.7558 33.8174 33.8706 34.0203 34.1680 34.2898 34.5232 34.7101 34.8928 34.9210 34.9737 35.0810 35.1817 35.3758 35.5296 35.6667 35.8412 35.9644 36.1380 36.1881 36.2079 36.3378 36.6066 36.7227 36.8539 37.0013 37.0143 37.0528 37.1427 37.2262 37.3329 37.4694 37.6362 37.7218 37.8608 38.0537 38.0793 38.1340 38.3978 38.4460 38.5602 38.6387 38.7513 38.8275 39.0112 39.0835 39.1476 39.3135 39.4049 39.5601 39.7099 39.7477 39.9225 40.0628 40.2650 40.3562 40.4118 40.6368 40.6537 40.7393 40.8826 41.1313 41.2454 41.3658 41.4293 41.4804 41.7396 41.7737 42.0012 42.2003 42.2822 42.4092 42.5110 42.5766 42.8129 42.8882 43.0587 43.1683 43.1794 43.4162 43.6050 43.6657 43.7147 43.9246 44.0820 44.1849 44.3596 44.4834 44.6725 44.7309 44.7942 45.0113 45.3236 45.3547 45.5290 45.5586 45.6753 45.7942 46.0457 46.2082 46.3099 46.3983 46.5257 46.6043 46.7800 46.9038 46.9675 47.2205 47.3200 47.5477 47.6841 47.7203 48.0276 48.1586 48.2976 48.4251 48.4478 48.6185 48.7315 48.8326 48.9606 49.1486 49.2592 49.4108 49.7152 49.9117 49.9838 50.1597 50.3651 50.5081 50.5467 50.5915 50.8474 51.0540 51.1948 51.5989 51.8623 51.8910 52.0217 52.2293 52.3228 52.4910 52.6724 52.6825 52.7719 52.9636 53.0628 53.3554 53.4652 53.6809 53.9407 54.1751 54.6567 54.7613 54.9593 55.1538 55.3071 55.4129 55.7869 55.9692 56.0908 56.2677 56.4847 56.6591 56.7029 56.8485 56.9485 57.0769 57.3180 57.4469 57.6440 57.8454 57.9340 58.0401 58.2798 58.3592 58.5445 59.0744 59.1351 59.3635 59.5277 59.7161 59.8645 60.0103 60.0740 60.3413 60.3681 60.5803 60.9354 60.9677 61.1710 61.6442 62.0676 62.1895 62.3740 62.5342 62.9068 62.9249 63.0715 63.2582 63.3427 63.5886 63.8148 63.9984 64.1268 64.2174 64.6207 64.7530 64.9262 65.0573 65.1384 65.3294 65.4015 65.5707 65.8077 65.9779 66.1082 66.3252 66.4080 66.5876 66.7061 67.0086 67.0929 67.1693 67.5050 67.5149 67.9932 68.1045 68.1553 68.2454 68.6087 68.7319 68.8238 69.0081 69.3211 69.4526 69.8883 69.9657 70.1008 70.3883 70.8742 71.0558 71.5125 71.5768 72.1378 72.3780 72.5385 72.6542 72.9678 73.3095 73.3832 73.6375 74.1615 74.2499 74.4015 74.6555 74.7829 74.8864 74.9586 75.2820 75.3441 75.5935 75.7445 75.8786 75.9813 76.2016 76.2685 76.3733 76.7585 76.8604 76.9093 77.1432 77.2588 77.4200 77.5643 77.8710 77.9549 78.1709 78.2328 78.3565 78.4293 78.4683 78.6815 78.8830 78.9620 79.0651 79.1616 79.2067 79.3985 79.5172 79.5913 79.6719 79.7565 79.9473 80.1919 80.2548 80.2867 80.3990 80.4971 80.8652 80.8994 81.0065 81.3855 81.5443 81.5957 81.6730 81.8193 81.9165 82.0843 82.3173 82.3733 82.4666 82.6293 82.7356 82.8594 82.9917 83.0967 83.3108 83.3943 83.5172 83.5589 83.7992 83.9319 84.0445 84.1476 84.2596 84.3375 84.5657 84.6100 84.8752 85.0767 85.1003 85.2939 85.3279 85.4687 85.5822 85.6629 85.7309 85.7940 85.8589 85.9870 86.0422 86.1565 86.1780 86.2861 86.3671 86.5543 86.6074 86.7033 86.9199 86.9852 87.0504 87.1521 87.3652 87.5099 87.6753 87.7449 87.9074 88.0396 88.1527 88.2808 88.3155 88.3917 88.5360 88.8610 88.9235 89.0393 89.0790 89.2017 89.2226 89.3050 89.4719 89.5458 89.7674 89.8407 89.9916 90.0667 90.1654 90.3580 90.4780 90.5887 90.6835 90.7759 90.8474 90.9384 91.0787 91.1257 91.2173 91.5029 91.5229 91.6740 91.8526 91.8978 92.1901 92.2806 92.3829 92.5598 92.6071 92.6575 92.7178 92.8323 92.9831 93.2155 93.2929 93.3185 93.5273 93.5701 93.7053 93.7590 93.8624 93.8875 94.1307 94.2483 94.3566 94.3727 94.5337 94.6913 94.8735 94.9136 95.0213 95.1544 95.2121 95.3644 95.4365 95.5709 95.7480 95.8025 95.9342 96.1427 96.1928 96.3549 96.5205 96.6353 96.7676 96.8602 96.9825 97.1404 97.3098 97.4095 97.5431 97.6055 97.7571 97.8177 97.9839 98.0529 98.1254 98.3142 98.5974 98.7383 98.9377 98.9456 99.0830 99.3032 99.3700 99.4326 99.5616 99.7418 100.0338 100.0437 100.1769 100.2934 100.5065 100.5459 100.9658 101.0066 101.2816 101.3411 101.5370 101.6545 101.9083 101.9780 102.1242 102.2977 102.4927 102.7376 102.8426 103.1326 103.2336 103.4228 103.5276 103.8758 103.9232 104.0277 104.1103 104.3101 104.4043 104.6888 104.7350 104.8909 105.0104 105.1859 105.2398 105.4231 105.4749 105.6760 105.7759 105.8590 105.9746 106.2997 106.4622 106.5435 106.5907 106.6432 106.8035 106.9150 106.9977 107.1664 107.3159 107.4282 107.6727 107.7732 107.8836 108.0693 108.3394 108.4025 108.4705 108.7965 108.9468 108.9810 109.2544 109.3625 109.4130 109.6665 109.7586 109.9665 110.1313 110.2844 110.3902 110.4534 110.5189 110.6703 110.7957 110.8965 111.1183 111.1943 111.3701 111.3897 111.6087 111.9704 112.0994 112.4908 112.8083 112.9095 113.0620 113.1563 113.2828 113.4074 113.7514 113.8696 113.9716 114.2237 114.3725 114.5953 114.6737 114.7616 114.7908 114.9956 115.0128 115.1269 115.2752 115.4687 115.5897 115.6816 115.9038 116.2020 116.2827 116.3748 116.5627 116.7343 116.9436 117.1416 117.1777 117.4236 117.4786 117.6362 117.7350 117.8508 117.9409 118.0689 118.1621 118.2401 118.3952 118.5355 118.5617 118.7417 118.7594 118.9306 119.1764 119.2119 119.2361 119.4356 119.4981 119.6323 119.8095 119.9876 120.1115 120.2475 120.2901 120.4709 120.6433 120.8056 120.9328 121.1469 121.2589 121.4496 121.5602 121.5976 121.7731 121.9512 122.0902 122.2952 122.4710 122.5537 123.0209 123.1993 123.6703 123.7474 123.8845 124.1037 124.3306 124.6653 125.0117 125.3231 125.3880 125.6488 126.0261 126.2675 126.4373 126.5451 126.8149 127.0158 127.2253 127.3296 127.4526 127.8516 127.9216 128.1111 128.2776 128.5394 128.8319 128.9785 129.3407 129.4082 129.4322 129.7456 129.8956 129.9781 130.0481 130.2011 130.5893 130.7240 130.8909 131.0743 131.2016 131.2806 131.4750 131.5641 131.6720 131.9612 132.0918 132.2787 132.4101 132.5928 132.7523 132.8493 133.1070 133.2116 133.4432 133.6305 133.8330 134.1010 134.5612 134.6680 134.8703 134.9096 135.1782 135.2728 135.5726 135.7804 136.1755 136.6140 136.9187 137.1879 137.4934 137.6409 138.0532 138.1681 138.4979 138.5683 138.6912 139.0121 139.2583 139.5051 140.0794 140.1882 140.6256 140.9580 141.2104 141.4474 141.6105 141.9809 142.1701 142.9611 143.1566 143.3317 143.8476 144.0130 144.1340 144.3198 144.4496 144.5628 144.7943 144.9895 145.1772 145.3642 145.6908 145.8484 145.9820 146.1255 146.8410 147.0237 147.2583 147.4434 147.6177 148.0154 148.0908 148.3061 148.3799 148.6168 148.7052 149.0022 149.3512 149.5294 149.7413 149.9097 150.2382 150.3783 150.5743 150.8681 151.2648 151.3007 151.7914 152.4036 152.7559 153.0516 153.3095 153.3555 153.5751 154.4177 154.7042 154.7589 155.3613 155.6393 155.7292 156.1333 156.2451 156.8947 157.1732 157.4559 157.6671 157.7103 157.8663 158.1577 158.3616 158.4598 158.9763 159.2097 159.9336 160.4158 160.6542 160.7190 161.1709 161.2348 161.6631 162.0198 163.1591 163.2647 163.6156 163.9747 165.0433 165.1982 165.9786 167.5486 169.2173 169.7240 170.6804 171.9627 172.2885 173.6142 174.0127 174.3105 176.0533 177.8852 178.2449 178.6964 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