Orca 4.2.1 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 Cl Cl Cl O O O N C C C C C C C H H H H 1 1 1 2 2 2 3 4 4 4 4 4 4 4 5 5 5 5 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6181,-3.2629,.0776;3.6487,.0165,.2804;1.6878,2.4044,-.4378;-1.9982,-.774,-.558;-3.5951,2.3157,.2177;-2.5384,.8685,1.5617;-.1796,.6073,-.4643;-.6983,-.5902,-.3532;.0872,-1.7082,-.0491;-2.7834,.3666,-.7822;1.4356,-1.514,.1456;1.973,-.2365,.0348;1.1061,.7985,-.2777;-2.9312,1.1903,.4809;-2.391,.9902,-1.5895;-3.7647,-.0014,-1.0872;2.0762,-2.3509,.3865;-3.6913,2.8169,1.0384; 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 Number of auxiliary basis functions 736 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 523 ENuc 1213.1895179044 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.653e-05 Time for diagonalization 0.070 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.054 sec Total time needed 0.126 sec 17 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6181,-3.2629,.0776;3.6487,.0165,.2804;1.6878,2.4044,-.4378;-1.9982,-.774,-.558;-3.5951,2.3157,.2177;-2.5384,.8685,1.5617;-.1796,.6073,-.4643;-.6983,-.5902,-.3532;.0872,-1.7082,-.0491;-2.7834,.3666,-.7822;1.4356,-1.514,.1456;1.973,-.2365,.0348;1.1061,.7985,-.2777;-2.9312,1.1903,.4809;-2.391,.9902,-1.5895;-3.7647,-.0014,-1.0872;2.0762,-2.3509,.3865;-3.6913,2.8169,1.0384; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.6181,-3.2629,.0776;3.6487,.0165,.2804;1.6878,2.4044,-.4378;-1.9982,-.774,-.558;-3.5951,2.3157,.2177;-2.5384,.8685,1.5617;-.1796,.6073,-.4643;-.6983,-.5902,-.3532;.0872,-1.7082,-.0491;-2.7834,.3666,-.7822;1.4356,-1.514,.1456;1.973,-.2365,.0348;1.1061,.7985,-.2777;-2.9312,1.1903,.4809;-2.391,.9902,-1.5895;-3.7647,-.0014,-1.0872;2.0762,-2.3509,.3865;-3.6913,2.8169,1.0384; -1930.27714174 1213.18951790 -3143.46665964 -5069.65419502 1926.18753538 -3856.50305769 1926.22591595 2.00210319 63.999913347966 63.999913347966 127.999826695933 -113.399972813530 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 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1.0988 2.1167 2.2907 2.9339 3.2059 3.6876 4.0685 4.2290 4.6171 4.8019 5.2725 5.4500 5.8242 6.1059 6.7823 6.9712 7.2982 7.3959 7.7111 7.9722 8.1363 8.3744 8.5761 8.6725 8.9825 9.1355 9.2431 9.3492 9.6701 9.9552 10.4161 10.6107 10.8933 11.0644 11.2749 11.4165 11.5215 11.5309 11.6580 11.8355 11.9081 12.0174 12.1670 12.3652 12.5065 12.6726 12.8240 12.9839 13.1542 13.4143 13.5181 13.7038 13.8605 14.1255 14.3132 14.4379 14.5426 14.8549 15.0054 15.8524 15.9453 16.3709 16.4706 16.6544 16.8063 16.9683 17.0429 17.7526 18.1157 18.2487 18.4252 18.7145 19.0549 19.2927 19.3451 19.6274 19.8012 20.1196 20.2606 20.7468 20.9002 20.9609 21.3098 21.6599 21.8076 21.8899 22.5719 22.7638 22.9564 23.2672 23.5441 23.5690 23.9965 24.3413 24.7504 25.3653 25.8963 26.1877 26.5298 26.5657 27.2679 27.4490 27.6462 27.8742 28.3616 28.8542 29.2592 29.4841 29.9402 30.1220 30.5753 30.8479 31.0163 31.4980 31.6806 32.1808 32.5614 33.3742 33.7726 34.2699 34.5518 35.0297 35.4180 36.0910 36.1923 36.7534 37.3163 37.5021 37.9649 38.1587 38.5519 38.7368 38.9957 39.5465 39.9167 40.6718 41.2247 41.4744 42.1156 42.3766 42.7904 43.2480 43.4811 43.7800 43.9039 44.9205 45.1374 45.4368 45.5615 46.5540 46.6241 47.1055 47.1897 47.8127 48.5558 48.6174 49.2953 49.7674 50.0788 50.4957 50.5803 50.6809 50.7337 50.8164 51.1191 51.5014 51.8247 52.0067 52.2004 52.4084 52.5675 52.6965 52.9363 53.0306 53.4224 53.4697 53.8312 54.2158 54.6667 54.8678 55.4347 55.5877 56.0808 56.5951 56.8353 57.1208 57.2905 57.8718 58.0514 58.3373 58.7672 59.0422 59.1511 59.2456 59.4835 59.6317 59.7620 60.2380 60.2792 60.8397 61.0313 61.6819 61.8182 62.5901 62.8005 63.0717 63.2107 63.4160 63.5133 63.7805 64.1809 64.3179 64.4832 64.7045 64.7952 65.0681 65.3051 65.5928 66.0825 66.4878 66.7065 67.0281 67.4866 67.8684 68.1070 69.0298 70.4796 71.3333 71.7327 72.1537 72.5191 73.7739 74.2344 74.4971 75.6655 75.9845 76.2354 76.9703 77.0794 77.7879 77.8563 78.7655 79.0557 79.2783 79.6888 80.3248 80.6473 80.9051 81.5142 81.7582 82.4950 82.6578 82.8073 82.8690 83.0765 83.4900 83.7978 84.0799 84.2448 84.6344 84.9341 85.3658 85.5859 85.9841 86.6284 86.6602 87.2277 87.4172 87.8394 88.0689 88.4017 89.0925 89.4178 89.8547 89.9153 90.3727 90.5701 91.0457 91.4048 91.5642 91.9638 92.0883 92.3637 92.9457 93.4860 93.6342 93.8542 94.0496 94.4047 94.9932 95.5911 95.7152 95.9997 96.7083 97.0702 97.2232 97.3980 97.6428 98.1649 98.3414 98.7229 99.2013 100.0080 100.2511 100.9410 101.2109 101.8685 102.1717 102.5985 103.1548 103.7602 104.1950 105.2152 105.5200 105.9886 106.3198 107.5677 107.9329 108.5383 109.1015 109.4029 109.8196 110.0506 110.7842 111.2125 112.3153 112.3793 112.6200 113.2453 113.5658 114.3538 115.0651 115.2540 115.5708 116.1078 116.6895 117.0354 118.8593 119.4590 119.8144 120.0549 120.3684 120.7558 121.5981 122.5613 123.3339 124.1066 124.7255 125.4694 126.0038 126.6742 128.1297 128.5154 130.6906 131.3596 131.8945 132.1535 133.2368 133.8622 134.3116 135.5300 136.2725 136.3516 137.3107 137.4326 138.8708 139.9720 141.0220 141.4065 142.5633 143.3244 143.9062 145.2513 146.0588 146.1935 147.1147 147.5913 148.2781 149.2523 150.0145 151.1618 152.2618 152.5571 153.7678 154.5249 155.2083 155.9945 156.9223 158.5925 158.9567 161.5341 162.9777 163.8737 165.2525 166.1990 167.5878 169.8933 172.0093 175.7423 176.4057 177.9549 178.5302 179.1266 180.1082 181.4681 183.5339 185.1146 185.4535 186.4460 187.6748 189.0112 189.5642 191.4388 192.6840 196.3718 200.5869 201.2685 204.0034 206.1404 207.5665 220.8728 221.3241 221.5751 221.5821 222.5991 222.8883 223.2972 223.4016 223.8758 225.4929 227.1211 227.5322 227.7389 229.4765 230.2336 294.0945 294.5820 294.9826 296.7134 296.8766 297.4405 310.6531 312.8761 313.5132 613.8032 621.1427 624.6737 635.2597 636.3199 639.1370 640.9588 705.9356 714.5473 717.6931 891.8493 1196.0924 1197.5031 1211.3999 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H -0.040291 -0.040465 -0.038044 -0.260664 -0.269272 -0.320984 -0.311465 0.426962 -0.083738 0.020408 -0.041085 -0.064895 0.134117 0.308629 0.115106 0.133628 0.119463 0.212591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H 17.0403 17.0405 17.0380 8.2607 8.2693 8.3210 7.3115 5.5730 6.0837 5.9796 6.0411 6.0649 5.8659 5.6914 0.8849 0.8664 0.8805 0.7874 17.0000 17.0000 17.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.0403 -0.0405 -0.0380 -0.2607 -0.2693 -0.3210 -0.3115 0.4270 -0.0837 0.0204 -0.0411 -0.0649 0.1341 0.3086 0.1151 0.1336 0.1195 0.2126 1.2720 1.2731 1.2836 2.1656 2.1939 2.1719 2.9995 3.9376 4.0231 3.8378 3.9699 4.0353 4.2433 4.2575 1.0216 1.0019 1.0202 1.0364 1.2720 1.2731 1.2836 2.1656 2.1939 2.1719 2.9995 3.9376 4.0231 3.8378 3.9699 4.0353 4.2433 4.2575 1.0216 1.0019 1.0202 1.0364 -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 1.1432 1.1537 1.1972 1.1859 0.9514 1.2023 0.9656 2.0659 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