Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 30 63 64 297 (5D, 7F) def2SVP 84 84 C1[X(C9H15BIN4)] C1[X(C9H15BIN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 301.83856999999995 0 2 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.8944,-.7068,.7784;-3.1845,-2.488,-.675;-4.4078,-2.0524,-.3412;-2.9249,-3.3432,-1.301;-5.3695,-2.4752,-.6371;-2.8164,2.8219,-.3318;-1.3994,2.5089,-.3735;-3.2463,3.7952,-.6216;-.5982,3.1931,-.6922;-1.1722,1.2688,.0238;-3.5363,1.8046,.089;-2.5188,.7845,.3355;-2.1805,-1.7424,-.0239;-1.4858,-1.3413,-.6535;-4.3418,-.9666,.557;-4.7983,-.1193,.2103;3.46,-.4817,-.0042;3.5044,-1.7317,-.881;2.8403,-2.519,-.4927;3.1938,-1.5099,-1.9137;4.5332,-2.1394,-.9152;4.3721,.6004,-.5786;5.4197,.2431,-.6079;4.0782,.8716,-1.6043;4.3441,1.5162,.032;3.879,-.8235,1.4244;4.9157,-1.2119,1.4371;3.8411,.0619,2.0777;3.2237,-1.5919,1.8624;1.3741,.285,.0315; /usr/local/CompChem/Gaussian/g16/g16 Output=27_tBuI_a.log chk=27_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 1 1 12 12 1 1 14 14 11 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 0 0 1 1 2 2 3 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 6 6 7 7 10 10 11 13 15 17 17 17 17 18 18 18 22 22 22 26 26 26 12 13 15 3 4 13 5 15 7 8 11 9 10 12 30 12 14 16 18 22 26 30 19 20 21 23 24 25 27 28 29 1.6004 1.4919 1.4871 1.3408 1.0912 1.4099 1.0913 1.4107 1.4517 1.1027 1.3155 1.1007 1.3219 1.4645 2.7297 1.4617 1.0197 1.023 1.5275 1.5274 1.5275 2.2227 1.1008 1.1009 1.1072 1.1072 1.101 1.101 1.1072 1.1009 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 12 13 3 3 4 2 2 5 7 7 8 6 6 9 7 7 12 6 1 1 10 1 1 2 1 1 3 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 11 12 12 12 13 13 13 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 13 15 15 4 13 13 5 15 15 8 11 11 9 10 10 12 30 30 12 10 11 11 2 14 14 3 16 16 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 112.6827 110.4894 105.3334 127.9193 111.2828 120.6587 127.6347 111.4606 120.7985 124.2825 112.1238 123.5932 125.7844 111.1856 123.0298 102.4822 119.9501 137.5538 102.2803 125.6498 122.2445 111.9264 105.9402 112.6464 114.0799 105.9501 109.8819 113.6302 110.2754 110.234 108.5873 110.2722 108.7855 108.6368 111.4232 111.4356 110.2463 107.7449 107.9421 107.9008 110.2611 111.4378 111.4408 107.9009 107.8886 107.7614 110.2462 111.4424 111.4123 107.9084 107.9386 107.7455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 10 10 30 30 17 17 4 4 -1 -2 180.6199 estimate D2E/DX2|estimate D2E/DX2 178.5351 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 13 13 15 15 12 12 15 15 12 12 13 13 4 4 13 13 3 3 4 4 2 2 5 5 8 8 11 11 7 8 6 6 9 9 7 7 30 30 7 7 7 12 12 12 6 6 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 13 13 13 13 15 15 15 15 7 7 7 7 11 11 10 10 10 10 12 12 12 12 17 17 17 17 17 17 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 10 11 10 11 2 14 2 14 3 16 3 16 5 15 5 15 1 14 1 14 1 16 1 16 9 10 9 10 12 12 12 30 12 30 1 11 1 11 18 22 26 18 22 26 1 10 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 -42.8451 131.889 -160.3703 14.3639 -118.7131 6.6628 1.8164 127.1923 120.4046 -2.7337 -1.5554 -124.6936 -0.0828 176.1521 -175.7615 0.4734 -1.462 -125.9512 -177.4996 58.0111 0.7329 121.471 177.2621 -61.9998 0.0843 -179.7478 179.8411 0.0091 0.2403 179.9991 -0.2529 178.6216 179.9095 -1.2159 175.6128 0.4127 -2.9422 -178.1423 -122.4733 -2.8159 117.209 55.3617 175.0191 -64.956 -175.7953 -0.4064 -179.08 -58.6971 61.0896 58.926 179.3089 -60.9045 -59.9743 60.4086 -179.8047 -60.9897 58.8083 179.2259 60.9818 -179.2202 -58.8027 -179.9747 -60.1767 60.2409 60.9594 -179.2402 -58.8594 -61.0366 58.7639 179.1447 179.8294 -60.3702 60.0106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 313 A 297 A 522 313 1110.4758355255 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 29 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00402 0.00403 0.00405 0.00453 0.00848 0.00943 0.01049 0.01171 0.01354 0.01721 0.01794 0.01887 0.02104 0.02330 0.02445 0.03508 0.04406 0.04574 0.04656 0.04780 0.04956 0.05415 0.05422 0.05426 0.05683 0.05696 0.05698 0.05929 0.06411 0.07634 0.11297 0.13516 0.14754 0.15336 0.15935 0.15977 0.15994 0.16000 0.16000 0.16001 0.16006 0.16011 0.16018 0.16053 0.16059 0.16102 0.16221 0.16479 0.22064 0.22431 0.23096 0.23609 0.24903 0.25598 0.28984 0.29680 0.29686 0.30138 0.32814 0.32903 0.32909 0.33017 0.33437 0.33548 0.33576 0.33578 0.33588 0.33603 0.33622 0.33710 0.33977 0.34673 0.34692 0.36566 0.38545 0.40785 0.42220 0.44249 0.45042 0.46541 0.57403 0.62772 0.66278 -5.66657322e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.93314 2.54141 2.54493 2.57425 2.05060 2.60054 2.05059 2.59993 2.78406 2.07758 2.47382 2.07578 2.47700 2.74294 5.54689 2.74064 1.93562 1.91988 2.88514 2.88572 2.88510 4.17758 2.07994 2.07848 2.08690 2.08666 2.07867 2.07869 2.08695 2.07838 2.07953 2.27394 2.16916 1.84008 2.28007 1.86083 2.14229 2.28171 1.85494 2.14654 2.17225 1.95345 2.15749 2.18543 1.94492 2.15284 1.76530 2.35396 2.16391 1.76198 2.18475 2.09930 1.99914 1.93297 2.12167 2.22854 1.93595 2.10404 2.24320 1.93234 1.93425 1.89068 1.93297 1.88126 1.89056 1.94987 1.94987 1.91017 1.88792 1.87976 1.88375 1.90904 1.94919 1.94893 1.88326 1.88275 1.88834 1.91001 1.94936 1.95020 1.88376 1.88140 1.88668 3.05213 3.14079 0.00014 3.14134 -3.14126 -0.00006 -3.14132 -0.00025 0.00011 3.14118 3.14136 -0.00011 -0.00008 -3.14155 -0.00018 3.14159 3.14144 0.00003 -0.00009 -3.14112 3.14154 0.00050 0.00003 3.14148 -3.14140 0.00005 -0.00005 3.14152 3.14150 -0.00012 0.00006 -3.14158 0.00011 3.13611 -3.14151 -0.00551 3.14115 -0.00007 0.00434 -3.13689 -2.23961 -0.13812 1.97204 0.89476 2.99625 -1.17678 -3.14124 0.00001 -3.12964 -1.01200 1.07326 1.00146 3.11910 -1.07883 -1.07030 1.04733 3.13259 -1.07794 1.00554 3.12256 1.07488 -3.12482 -1.00780 3.14017 -1.05953 1.05749 1.07640 -3.12194 -1.00603 -1.07532 1.00952 3.12543 -3.13495 -1.05011 1.06580 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-3.14157 0.00006 -0.00011 -3.14112 3.14143 0.00042 0.00001 3.14145 -3.14156 -0.00011 -0.00007 3.14152 3.14153 -0.00007 0.00002 -3.14157 0.00008 3.13634 -3.14152 -0.00526 3.14122 -0.00007 0.00418 -3.13711 -2.24016 -0.13868 1.97150 0.89455 2.99602 -1.17698 -3.14128 0.00003 -3.12964 -1.01200 1.07326 1.00145 3.11910 -1.07883 -1.07030 1.04734 3.13260 -1.07795 1.00553 3.12255 1.07487 -3.12483 -1.00781 3.14017 -1.05953 1.05749 1.07638 -3.12196 -1.00605 -1.07533 1.00952 3.12543 -3.13498 -1.05013 1.06578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001225 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.385153e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 6 6 7 7 10 10 11 13 15 17 17 17 17 18 18 18 22 22 22 26 26 26 12 13 15 3 4 13 5 15 7 8 11 9 10 12 30 12 14 16 18 22 26 30 19 20 21 23 24 25 27 28 29 1.5522 1.3449 1.3467 1.3622 1.0851 1.3761 1.0851 1.3758 1.4733 1.0994 1.3091 1.0985 1.3108 1.4515 2.9353 1.4503 1.0243 1.016 1.5267 1.5271 1.5267 2.2107 1.1007 1.0999 1.1043 1.1042 1.1 1.1 1.1044 1.0998 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 12 13 3 3 4 2 2 5 7 7 8 6 6 9 7 7 12 6 1 1 10 1 1 2 1 1 3 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 11 12 12 12 13 13 13 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 13 15 15 4 13 13 5 15 15 8 11 11 9 10 10 12 30 30 12 10 11 11 2 14 14 3 16 16 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 130.2871 124.2839 105.4289 130.6381 106.6178 122.744 130.7321 106.2803 122.9876 124.4609 111.9243 123.6148 125.2157 111.4357 123.3486 101.1442 134.8722 123.9829 100.9538 125.1771 120.2808 114.5421 110.7511 121.563 127.6859 110.9219 120.5524 128.5257 110.715 110.8241 108.3278 110.7509 107.7882 108.3211 111.7193 111.7195 109.4446 108.1698 107.7024 107.931 109.38 111.6801 111.6653 107.903 107.8737 108.1938 109.4354 111.69 111.7382 107.9315 107.7963 108.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 10 30 17 4 -1 174.8744 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 15 15 12 12 15 15 12 12 13 13 4 4 13 13 3 3 4 4 2 2 5 5 8 8 11 11 7 8 6 6 9 9 7 7 30 30 7 7 7 12 12 12 6 6 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 13 13 13 13 15 15 15 15 7 7 7 7 11 11 10 10 10 10 12 12 12 12 17 17 17 17 17 17 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 10 11 10 11 2 14 2 14 3 16 3 16 5 15 5 15 1 14 1 14 1 16 1 16 9 10 9 10 12 12 12 30 12 30 1 11 1 11 18 22 26 18 22 26 1 10 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 0.0078 179.9856 -179.9811 -0.0033 -179.9844 -0.0141 0.006 179.9763 179.9864 -0.0061 -0.0048 -179.9973 -0.0106 -180.0001 -180.0085 0.0019 -0.005 -179.9731 179.9968 0.0288 0.0018 179.9936 -179.9888 0.003 -0.0026 179.9958 179.9948 -0.0068 0.0035 -179.9991 0.0061 179.6857 -179.9954 -0.3159 179.9747 -0.0042 0.2486 -179.7304 -128.32 -7.9134 112.9895 51.266 171.6726 -67.4244 -179.9798 0.0003 -179.3151 -57.9836 61.4931 57.3795 178.711 -61.8123 -61.3239 60.0077 179.4844 -61.7614 57.6133 178.9097 61.5863 -179.039 -57.7427 179.9186 -60.7067 60.5897 61.6731 -178.8741 -57.6414 -61.6116 57.8412 179.0739 -179.6195 -60.1668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0189254520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 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29.3281 20.5322 -2.9909 -5.8288 -56.3072 -26.9756 25.4032 1.6527 -20.5038 -8.7445 -5719.1526 -1461.2629 -381.9545 298.3177 136.2917 52.0316 13.1655 8.6770 6.6990 -1214.2186 -1117.1860 -325.5690 40.5177 66.0527 17.5074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 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7.122486 7.363270 8.543104 7.289320 9.559527 8.054345 6.663405 8.944141 6.484697 5.857109 8.262124 6.970343 6.387230 5.365751 8.382819 9.178167 1.527060 2.512414 3.482556 2.767132 2.762560 0.000000 8.039139 8.062441 9.304278 7.861397 10.283989 9.144704 7.762382 10.044062 7.586648 6.927793 9.314574 7.993653 7.199893 6.177869 9.258312 10.095883 2.161081 2.763822 3.776836 3.121484 2.553642 1.104215 0.000000 7.207372 7.606858 8.727804 7.607074 9.756312 7.884654 6.483931 8.728446 6.236034 5.775174 8.168934 6.940816 6.573742 5.581064 8.483460 9.231675 2.186997 2.763773 3.782392 2.562430 3.113932 1.099987 1.782141 0.000000 7.307320 7.755583 8.873616 7.770573 9.913333 7.889569 6.461542 8.719320 6.168673 5.785368 8.213165 6.995425 6.694460 5.690839 8.603077 9.342751 2.186820 3.481428 4.343856 3.782430 3.777010 1.099996 1.781816 1.782007 0.000000 6.267536 5.998689 7.258907 5.740921 8.186269 8.038555 6.847045 9.041990 6.988979 5.780176 7.928164 6.533570 5.289596 4.332077 7.363741 8.256926 1.526730 2.513794 2.764652 3.482681 2.767036 2.512942 2.763035 3.481930 2.765238 0.000000 7.280019 6.817444 8.121062 6.426650 8.999982 9.130864 7.923441 10.132980 8.029140 6.862156 9.015087 7.609823 6.230385 5.289894 8.331480 9.252519 2.161618 2.765753 3.116152 3.780534 2.559215 2.764066 2.553881 3.777690 3.117547 1.104368 0.000000 6.458288 6.445481 7.617928 6.308572 8.567806 7.872045 6.653423 8.820554 6.705872 5.704891 7.869231 6.550352 5.633391 4.706888 7.591649 8.419592 2.186711 3.482435 3.780766 4.343444 3.780682 2.766222 3.117958 3.782306 2.562516 1.099832 1.782463 0.000000 5.672084 5.134005 6.411768 4.795996 7.285295 7.857988 6.807871 8.902209 7.116875 5.640927 7.576557 6.164068 4.590348 3.719031 6.651808 7.581383 2.187775 2.766880 2.561174 3.781954 3.121290 3.482863 3.777230 4.344157 3.782359 1.100441 1.781423 1.781175 0.000000 4.153197 4.862218 5.844916 5.136036 6.915333 5.223059 3.970274 6.212675 4.151670 2.935288 5.266525 3.935177 3.651403 2.704922 5.463272 6.191617 2.210681 3.056260 3.209800 3.196158 4.069945 3.046580 4.062051 3.189990 3.188576 3.056124 4.069813 3.197146 3.207197 0.000000 C9H15BIN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6544,-.8277,.0008;-2.0756,-2.9908,.0026;-3.4365,-2.9297,-.0018;-1.4066,-3.8452,.0047;-4.1808,-3.7193,-.0043;-3.4947,2.686,-.0031;-2.0234,2.7616,.0015;-4.1625,3.5594,-.0056;-1.4368,3.6904,.0028;-1.4823,1.5677,.0038;-3.9205,1.4481,-.0039;-2.6637,.7244,.0005;-1.6233,-1.6912,.0041;-.6519,-1.3662,.0069;-3.7625,-1.593,-.0028;-4.6846,-1.1666,-.0058;3.2605,-.4159,-.0017;3.3075,-1.4242,-1.1472;2.5533,-2.2163,-1.0238;3.1415,-.9414,-2.1215;4.3005,-1.9068,-1.1717;4.3035,.6809,-.2044;5.312,.2312,-.2089;4.1623,1.204,-1.1617;4.2702,1.4272,.603;3.4613,-1.1116,1.3423;4.4562,-1.5905,1.3632;3.4102,-.4005,2.1798;2.7074,-1.895,1.5125;1.2672,.54,.0016; 0.6671828 0.2386517 0.1828525 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 30 MxSgA2= 30. 1 0.7675 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 C C C H H C C H H N N B N H N H C C H H H C H H H C H H H I 13 13 13 1 1 13 13 1 1 14 14 11 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.01839 -0.00563 -0.00229 0.00027 -0.00022 0.02704 0.02940 -0.00328 -0.00334 -0.01946 -0.01908 0.05979 0.09001 0.00578 0.11127 0.00627 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 20.67505 -6.33151 -2.57317 1.19169 -0.98946 30.39718 33.05009 -14.66983 -14.92266 -6.28614 -6.16631 85.75934 29.08125 25.84517 35.95148 28.04815 -0.00875 -0.00506 0.00181 0.00312 0.01914 -0.00238 -0.00041 0.00222 -0.00160 -0.03693 -0.04167 -0.00577 -0.00338 -0.00005 7.37737 -2.25924 -0.91817 0.42522 -0.35306 10.84647 11.79310 -5.23456 -5.32478 -2.24305 -2.20029 30.60106 10.37691 9.22220 12.82838 10.00828 -0.00312 -0.00181 0.00065 0.00112 0.00683 -0.00085 -0.00015 0.00079 -0.00057 -0.01318 -0.01487 -0.00206 -0.00121 -0.00002 6.89645 -2.11196 -0.85832 0.39750 -0.33005 10.13941 11.02432 -4.89333 -4.97766 -2.09683 -2.05686 28.60624 9.70046 8.62102 11.99212 9.35586 -0.00292 -0.00169 0.00060 0.00104 0.00639 -0.00079 -0.00014 0.00074 -0.00053 -0.01232 -0.01390 -0.00192 -0.00113 -0.00002 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 -0.039719 -0.006724 -0.017597 -0.002545 0.002899 -0.105834 -0.108189 -0.006777 0.007183 0.002494 0.014582 -0.093055 -0.119585 0.012985 -0.132456 0.002845 0.000882 0.000677 0.000744 0.000623 0.000453 0.000702 0.000476 0.000687 0.000736 0.000685 0.000458 0.000664 0.000683 0.002575 0.001953 -0.004939 -0.020322 0.001801 -0.001737 -0.078889 -0.086716 0.010029 -0.004928 -0.005148 -0.024697 0.003596 0.054321 -0.007269 -0.103896 0.009749 -0.000354 -0.000248 -0.000212 -0.000273 -0.000170 -0.000315 -0.000221 -0.000340 -0.000339 -0.000300 -0.000203 -0.000336 -0.000292 -0.000863 0.037766 0.011662 0.037919 0.000743 -0.001162 0.184723 0.194905 -0.003252 -0.002255 0.002654 0.010115 0.089460 0.065264 -0.005716 0.236352 -0.012594 -0.000528 -0.000429 -0.000532 -0.000350 -0.000282 -0.000387 -0.000256 -0.000347 -0.000397 -0.000385 -0.000255 -0.000328 -0.000391 -0.001712 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 -0.004876 -0.009968 0.004613 -0.000508 0.003518 0.004750 0.011413 -0.014600 0.016002 -0.010345 0.019564 0.029671 -0.122901 0.004419 0.050569 -0.013482 -0.000255 -0.000341 -0.000526 -0.000328 -0.000242 -0.000053 -0.000055 -0.000036 0.000052 -0.000195 -0.000156 -0.000101 -0.000333 -0.000562 -0.002992 0.016376 -0.007977 -0.000183 0.002866 0.031798 0.023359 0.004577 -0.006421 -0.005574 0.043403 0.035417 0.131099 -0.017280 -0.118623 0.001420 -0.000099 -0.000186 -0.000153 -0.000382 -0.000108 -0.000088 -0.000063 -0.000270 -0.000000 0.000200 0.000128 0.000324 0.000338 -0.000157 -0.066109 -0.011116 -0.012307 0.004151 0.001493 0.091840 0.096229 -0.002381 -0.001248 -0.027393 -0.042765 0.135897 -0.243553 -0.005664 -0.157194 -0.005746 0.000003 0.000048 0.000052 0.000102 0.000030 -0.000001 0.000001 0.000001 -0.000009 -0.000035 -0.000032 -0.000045 -0.000101 -0.000320 0.4379 0.7151 0.5448 0.899 -0.3452 -0.2695 0.0046 -0.6078 0.7941 -0.0514 -0.0369 0.0884 -6.898 -4.958 11.856 -2.461 -1.769 4.231 -2.301 -1.654 3.955 1 C 13 0.8603 0.3831 -0.3363 -0.1583 0.8279 0.5381 0.4846 -0.4097 0.7729 -0.0176 -0.0103 0.0278 -2.357 -1.377 3.734 -0.841 -0.491 1.332 -0.786 -0.459 1.245 2 C 13 -0.4645 0.8782 0.114 0.8734 0.4331 0.2225 -0.146 -0.203 0.9682 -0.0244 -0.0173 0.0417 -3.269 -2.327 5.596 -1.166 -0.83 1.997 -1.09 -0.776 1.867 3 C 13 -0.4192 -0.6185 0.6646 0.9057 -0.2345 0.3531 -0.0625 0.75 0.6585 -0.003 -0.0025 0.0055 -1.603 -1.326 2.928 -0.572 -0.473 1.045 -0.535 -0.442 0.977 4 H 1 -0.4861 0.8732 0.0362 -0.3348 -0.2243 0.9152 0.8072 0.4327 0.4014 -0.0036 -0.0026 0.0062 -1.939 -1.375 3.314 -0.692 -0.49 1.182 -0.647 -0.459 1.105 5 H 1 0.7458 0.6101 -0.2675 -0.6589 0.7347 -0.1615 0.098 0.2967 0.9499 -0.1134 -0.1033 0.2167 -15.211 -13.867 29.078 -5.428 -4.948 10.376 -5.074 -4.625 9.699 6 C 13 -0.4353 0.8692 -0.2345 0.897 0.3966 -0.195 0.0765 0.2953 0.9523 -0.1184 -0.1082 0.2266 -15.887 -14.522 30.41 -5.669 -5.182 10.851 -5.299 -4.844 10.144 7 C 13 0.8576 0.4631 -0.2239 0.1 0.2769 0.9557 -0.5046 0.842 -0.1911 -0.0159 -0.0035 0.0193 -8.46 -1.847 10.308 -3.019 -0.659 3.678 -2.822 -0.616 3.438 8 H 1 -0.5848 0.7875 -0.1946 0.1039 0.3106 0.9448 0.8045 0.5323 -0.2635 -0.0165 -0.0034 0.0199 -8.805 -1.799 10.604 -3.142 -0.642 3.784 -2.937 -0.6 3.537 9 H 1 0.3109 0.7267 0.6126 0.9433 -0.1568 -0.2927 0.1167 -0.6689 0.7342 -0.0327 0.0059 0.0267 -1.26 0.229 1.031 -0.45 0.082 0.368 -0.42 0.076 0.344 10 N 14 -0.439 0.6863 0.5799 0.6505 0.688 -0.3218 0.6198 -0.236 0.7484 -0.0733 0.0138 0.0595 -2.829 0.532 2.296 -1.009 0.19 0.819 -0.944 0.178 0.766 11 N 14 0.8826 -0.4447 0.1525 0.443 0.6782 -0.5863 0.1573 0.585 0.7956 -0.1019 -0.0945 0.1964 -17.445 -16.18 33.625 -6.225 -5.774 11.998 -5.819 -5.397 11.216 12 B 11 0.7401 -0.2512 -0.6238 0.5773 0.7131 0.3978 0.3449 -0.6545 0.6728 -0.1884 -0.1811 0.3694 -7.265 -6.983 14.248 -2.592 -2.492 5.084 -2.423 -2.329 4.752 13 N 14 0.4463 0.2947 0.845 -0.325 0.9331 -0.1538 0.8338 0.206 -0.5122 -0.0168 -0.0079 0.0247 -8.973 -4.202 13.174 -3.202 -1.499 4.701 -2.993 -1.402 4.395 14 H 1 0.7895 -0.6137 -0.0069 0.5528 0.7062 0.4424 -0.2666 -0.3531 0.8968 -0.1707 -0.1628 0.3335 -6.584 -6.278 12.863 -2.35 -2.24 4.59 -2.196 -2.094 4.291 15 N 14 0.1748 0.3204 0.931 0.7847 0.5258 -0.3283 -0.5947 0.788 -0.1595 -0.0143 -0.0068 0.0211 -7.632 -3.619 11.251 -2.723 -1.291 4.015 -2.546 -1.207 3.753 16 H 1 0.0879 0.1059 0.9905 0.1844 0.9754 -0.1206 0.9789 -0.1933 -0.0662 -5.0E-4 -4.0E-4 9.0E-4 -0.072 -0.054 0.126 -0.026 -0.019 0.045 -0.024 -0.018 0.042 17 C 13 0.1816 0.0709 0.9808 0.2907 0.949 -0.1224 0.9394 -0.3073 -0.1517 -5.0E-4 -4.0E-4 8.0E-4 -0.062 -0.048 0.11 -0.022 -0.017 0.039 -0.021 -0.016 0.037 18 C 13 0.1515 0.0855 0.9848 0.3864 0.9119 -0.1386 0.9098 -0.4015 -0.1051 -6.0E-4 -4.0E-4 0.001 -0.294 -0.236 0.53 -0.105 -0.084 0.189 -0.098 -0.079 0.177 19 H 1 0.3485 0.0891 0.9331 0.2429 0.9529 -0.1817 0.9053 -0.29 -0.3104 -5.0E-4 -4.0E-4 9.0E-4 -0.258 -0.201 0.458 -0.092 -0.072 0.164 -0.086 -0.067 0.153 20 H 1 0.1718 0.0947 0.9806 0.3019 0.9424 -0.1439 0.9377 -0.3208 -0.1333 -3.0E-4 -3.0E-4 6.0E-4 -0.159 -0.135 0.294 -0.057 -0.048 0.105 -0.053 -0.045 0.098 21 H 1 0.0825 0.0649 0.9945 0.0456 0.9966 -0.0688 0.9955 -0.051 -0.0793 -4.0E-4 -3.0E-4 7.0E-4 -0.053 -0.043 0.096 -0.019 -0.015 0.034 -0.018 -0.014 0.032 22 C 13 0.091 0.0878 0.992 0.0688 0.9932 -0.0942 0.9935 -0.0768 -0.0844 -3.0E-4 -2.0E-4 5.0E-4 -0.139 -0.12 0.259 -0.05 -0.043 0.093 -0.046 -0.04 0.086 23 H 1 0.2398 0.1024 0.9654 0.0069 0.9942 -0.1072 0.9708 -0.0323 -0.2377 -4.0E-4 -3.0E-4 8.0E-4 -0.221 -0.182 0.402 -0.079 -0.065 0.144 -0.074 -0.061 0.134 24 H 1 -0.0067 0.1553 0.9879 -0.0474 0.9867 -0.1554 0.9989 0.0478 -7.0E-4 -4.0E-4 -3.0E-4 7.0E-4 -0.212 -0.181 0.394 -0.076 -0.065 0.141 -0.071 -0.061 0.131 25 H 1 -0.1779 0.0019 0.9841 0.1814 0.9829 0.0309 0.9672 -0.184 0.1752 -4.0E-4 -3.0E-4 8.0E-4 -0.057 -0.045 0.102 -0.02 -0.016 0.036 -0.019 -0.015 0.034 26 C 13 -0.1493 0.1049 0.9832 0.2305 0.9707 -0.0685 0.9615 -0.2164 0.1691 -3.0E-4 -2.0E-4 5.0E-4 -0.148 -0.127 0.275 -0.053 -0.045 0.098 -0.05 -0.042 0.092 27 H 1 -0.2645 0.1807 0.9473 0.1447 0.9786 -0.1462 0.9535 -0.0984 0.285 -4.0E-4 -3.0E-4 8.0E-4 -0.228 -0.184 0.412 -0.081 -0.066 0.147 -0.076 -0.061 0.137 28 H 1 -0.2655 0.0441 0.9631 0.2854 0.9578 0.0349 0.9209 -0.2841 0.2669 -5.0E-4 -4.0E-4 9.0E-4 -0.261 -0.211 0.471 -0.093 -0.075 0.168 -0.087 -0.07 0.157 29 H 1 -9.42575284e-01 -1.04191260e+00 -1.01366218e+00 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 6 6 6 1 1 6 6 1 1 7 7 5 7 1 7 1 6 6 1 1 1 6 1 1 1 6 1 1 1 53 -0.030338946 -0.004015213 -0.107251382 0.022251876 -0.004470430 0.007864774 -0.014675686 0.008778988 0.015919389 -0.000063434 0.001943494 0.000397416 0.001452671 0.001592964 -0.000148489 -0.029578343 -0.010273484 0.006180404 0.020449531 -0.029734022 0.008498285 -0.000101986 -0.003641614 -0.000304975 -0.001306102 -0.002092533 0.000113745 -0.004224740 0.024443317 -0.007245391 0.000991324 0.015820300 -0.002533144 0.006772884 -0.009689892 0.025772345 -0.064101102 0.032329682 0.030978800 0.014945280 -0.003593594 0.012868414 0.075835584 -0.020758596 -0.008263469 -0.006560555 0.007427648 0.017433212 0.003294505 -0.001843479 -0.000238601 -0.001827513 -0.000680704 -0.001235371 0.000516487 -0.000299006 0.000172917 0.000533562 -0.000083959 -0.000029176 -0.001461334 0.001204333 0.000545012 -0.001197170 0.002297902 -0.000811389 -0.002030836 -0.000217404 0.000455303 0.000462174 -0.000157464 0.000074316 0.000406508 -0.000284435 -0.000069391 -0.001659656 0.000454716 0.001871204 -0.001656198 0.000754359 -0.000922833 0.000381249 -0.000285557 -0.000095413 0.000460454 -0.000148767 0.000059625 0.012029513 -0.004777551 -0.000056135 0.107251382 0.018587973 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7650 0.7607 0.7613 0.7606 0.7598 0.7601 0.7603 0.7604 0.7604 0.7603 0.7602 0.7603 0.7603 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 0.7602 open 1 1 1 -893.020418233795 -893.020422936887 -0.000004703093 -893.020423209435 -0.000000272548 -893.020423213757 -0.000000004321 -893.020423215335 -0.000000001579 -893.020423215443 -0.000000000108 -893.020423215480 -0.000000000036 -893.020423215473 0.000000000007 -893.020423215 8 0.7602 7.022858189963e+02 -4.258112965091e+03 1.539679096396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572660206 LenY= 1572561796 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7602 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C C C H H C C H H N N B N H N H C C H H H C H H H C H H H I 13 13 13 1 1 13 13 1 1 14 14 11 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.03178 -0.00091 -0.00120 -0.00031 -0.00028 0.03438 0.03880 -0.00434 -0.00459 -0.02271 -0.02056 0.04405 0.02367 -0.00122 0.02452 -0.00127 -0.00019 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -35.72301 -1.02165 -1.34650 -1.37650 -1.26877 38.64821 43.62314 -19.41677 -20.52656 -7.33764 -6.64177 63.17828 7.64831 -5.46143 7.92184 -5.67939 -0.21748 0.03123 -0.00152 -0.00157 -0.01044 -0.00266 -0.02644 -0.00402 -0.00452 0.03644 -0.00839 -0.00135 -0.00129 -0.00047 -12.74686 -0.36455 -0.48046 -0.49117 -0.45273 13.79064 15.56582 -6.92839 -7.32439 -2.61825 -2.36995 22.54358 2.72911 -1.94877 2.82671 -2.02655 -0.07760 0.01115 -0.00054 -0.00056 -0.00372 -0.00095 -0.00943 -0.00144 -0.00161 0.01300 -0.00299 -0.00048 -0.00046 -0.00017 -11.91591 -0.34079 -0.44914 -0.45915 -0.42322 12.89165 14.55111 -6.47674 -6.84692 -2.44757 -2.21546 21.07401 2.55120 -1.82174 2.64244 -1.89444 -0.07254 0.01042 -0.00051 -0.00052 -0.00348 -0.00089 -0.00882 -0.00134 -0.00151 0.01216 -0.00280 -0.00045 -0.00043 -0.00016 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 0.005534 -0.010581 -0.009898 -0.000538 -0.000145 -0.142217 -0.154165 0.002558 -0.002512 -0.006568 -0.014003 -0.113975 -0.086684 0.008106 -0.089726 0.007353 0.000678 0.000676 0.000673 0.000632 0.000439 0.000713 0.000481 0.000723 0.000736 0.000672 0.000442 0.000643 0.000646 0.002818 0.014155 -0.006731 -0.005864 0.002030 0.001678 -0.147340 -0.157121 0.001522 0.006485 -0.008627 -0.010621 -0.106601 -0.081933 -0.003805 -0.084312 -0.002590 -0.000299 -0.000244 -0.000156 -0.000291 -0.000157 -0.000333 -0.000223 -0.000353 -0.000352 -0.000266 -0.000172 -0.000321 -0.000200 -0.001228 -0.019689 0.017312 0.015762 -0.001492 -0.001533 0.289556 0.311286 -0.004080 -0.003973 0.015195 0.024624 0.220576 0.168617 -0.004302 0.174038 -0.004764 -0.000379 -0.000432 -0.000517 -0.000340 -0.000282 -0.000380 -0.000258 -0.000369 -0.000384 -0.000406 -0.000269 -0.000322 -0.000446 -0.001589 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 -0.001256 -0.000422 0.000537 -0.002483 0.002532 -0.005857 0.006544 -0.023628 0.024485 -0.010371 0.009761 -0.000403 -0.002086 0.001850 0.002365 -0.002966 -0.000146 -0.000406 -0.000601 -0.000342 -0.000280 -0.000105 -0.000094 -0.000035 -0.000006 -0.000353 -0.000248 -0.000255 -0.000520 -0.000772 0.000083 -0.000087 -0.000086 0.000003 0.000005 -0.001364 -0.001452 0.000032 -0.000011 -0.000024 -0.000099 -0.001080 -0.000761 0.000037 -0.000844 0.000038 0.000001 -0.000216 -0.000243 -0.000398 -0.000122 -0.000028 -0.000019 -0.000183 0.000094 0.000242 0.000137 0.000383 0.000330 0.000002 -0.000012 0.000006 0.000001 -0.000008 0.000008 0.000205 0.000293 -0.000076 0.000070 0.000008 0.000076 0.000091 -0.000002 0.000004 -0.000002 -0.000010 -0.000001 0.000068 0.000109 0.000115 0.000043 0.000004 0.000003 0.000008 -0.000002 -0.000070 -0.000043 -0.000085 -0.000136 0.000001 -0.0033 2.0E-4 1.0 0.99 0.1413 0.0032 -0.1413 0.99 -7.0E-4 -0.0197 0.0054 0.0143 -2.642 0.719 1.923 -0.943 0.256 0.686 -0.881 0.24 0.642 1 C 13 0.9942 0.1078 0.0031 -0.1078 0.9942 -6.0E-4 -0.0031 3.0E-4 1.0 -0.0106 -0.0067 0.0173 -1.426 -0.897 2.323 -0.509 -0.32 0.829 -0.476 -0.299 0.775 2 C 13 0.9915 -0.1297 0.0033 0.1297 0.9915 5.0E-4 -0.0033 -1.0E-4 1.0 -0.01 -0.0058 0.0158 -1.338 -0.777 2.115 -0.477 -0.277 0.755 -0.446 -0.259 0.706 3 C 13 0.8542 0.5199 0.0022 -0.0028 3.0E-4 1.0 -0.5199 0.8542 -0.0017 -0.002 -0.0015 0.0035 -1.093 -0.796 1.889 -0.39 -0.284 0.674 -0.365 -0.266 0.63 4 H 1 0.8181 -0.575 0.0029 -0.0034 1.0E-4 1.0 0.575 0.8181 0.0019 -0.0019 -0.0015 0.0035 -1.027 -0.818 1.845 -0.366 -0.292 0.658 -0.343 -0.273 0.615 5 H 1 0.5475 0.8368 0.0013 0.8368 -0.5475 0.0029 -0.0032 5.0E-4 1.0 -0.1512 -0.1384 0.2896 -20.286 -18.57 38.856 -7.238 -6.626 13.865 -6.767 -6.194 12.961 6 C 13 -0.6245 0.781 -0.0024 0.781 0.6245 0.0021 -0.0031 6.0E-4 1.0 -0.1624 -0.1489 0.3113 -21.786 -19.986 41.772 -7.774 -7.131 14.905 -7.267 -6.667 13.934 7 C 13 0.6993 0.7148 0.0018 -0.0031 5.0E-4 1.0 0.7148 -0.6993 0.0025 -0.0216 -0.0041 0.0257 -11.521 -2.177 13.698 -4.111 -0.777 4.888 -3.843 -0.726 4.569 8 H 1 0.7683 -0.64 0.0028 -0.0031 6.0E-4 1.0 0.64 0.7683 0.0015 -0.0229 -0.004 0.0269 -12.223 -2.12 14.343 -4.361 -0.756 5.118 -4.077 -0.707 4.784 9 H 1 0.6713 0.7412 3.0E-4 0.7412 -0.6713 0.0019 -0.0016 0.001 1.0 -0.018 0.0028 0.0152 -0.695 0.109 0.586 -0.248 0.039 0.209 -0.232 0.036 0.195 10 N 14 0.7651 -0.6439 0.0027 0.6439 0.7651 2.0E-4 -0.0022 0.0015 1.0 -0.0222 -0.0024 0.0246 -0.857 -0.093 0.95 -0.306 -0.033 0.339 -0.286 -0.031 0.317 11 N 14 0.9985 0.0543 0.0032 -0.0543 0.9985 -5.0E-4 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0.9965 -0.006 0.0829 -4.0E-4 -4.0E-4 7.0E-4 -0.209 -0.188 0.397 -0.075 -0.067 0.142 -0.07 -0.063 0.132 25 H 1 -0.2269 -0.0602 0.9721 0.2886 0.9491 0.1262 0.9302 -0.3092 0.198 -5.0E-4 -4.0E-4 8.0E-4 -0.061 -0.051 0.113 -0.022 -0.018 0.04 -0.02 -0.017 0.038 26 C 13 -0.2044 -0.068 0.9765 0.3077 0.9425 0.13 0.9292 -0.3271 0.1718 -3.0E-4 -3.0E-4 6.0E-4 -0.157 -0.138 0.296 -0.056 -0.049 0.106 -0.053 -0.046 0.099 27 H 1 -0.34 -0.0527 0.939 0.195 0.9728 0.1252 0.92 -0.2256 0.3204 -5.0E-4 -4.0E-4 8.0E-4 -0.243 -0.204 0.448 -0.087 -0.073 0.16 -0.081 -0.068 0.149 28 H 1 -0.2976 -0.074 0.9518 0.3762 0.9072 0.1882 0.8774 -0.414 0.2422 -5.0E-4 -4.0E-4 0.001 -0.288 -0.237 0.524 -0.103 -0.085 0.187 -0.096 -0.079 0.175 29 H 1 PT14114.500S 2024-09-20T21:24:28.000 -14.53998 -14.53633 -14.37804 -14.37065 -10.38333 -10.37595 -10.37489 -10.33907 -10.30085 -10.29845 -10.29714 -10.29586 -10.29334 -6.93291 -6.81785 -4.95476 -4.94104 -4.93967 -1.98820 -1.98482 -1.98358 -1.97207 -1.97207 -1.17426 -1.03517 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0.81034 0.81417 0.81685 0.83961 0.84158 0.84764 0.85190 0.87045 0.87889 0.88202 0.90081 0.95849 0.98584 1.00131 1.00765 1.04595 1.06298 1.06329 1.07964 1.09688 1.10287 1.13178 1.15913 1.16764 1.17119 1.18535 1.20308 1.20512 1.22362 1.23867 1.24079 1.24107 1.25656 1.26502 1.32113 1.34045 1.34621 1.35394 1.35802 1.37847 1.43220 1.49358 1.53267 1.54227 1.54636 1.55002 1.55993 1.57129 1.58669 1.61908 1.62073 1.62392 1.65686 1.66564 1.66627 1.70501 1.70683 1.73865 1.77441 1.77586 1.78456 1.80200 1.83949 1.83997 1.86763 1.87730 1.89270 1.89444 1.91106 1.91329 1.91687 1.92771 1.93268 1.93646 1.95718 1.96966 1.99067 1.99421 1.99870 1.99906 2.00286 2.01246 2.03823 2.07444 2.07869 2.08752 2.09518 2.10123 2.10859 2.19463 2.21469 2.22225 2.23553 2.23793 2.27684 2.27725 2.29717 2.35199 2.35416 2.36299 2.41359 2.42577 2.43471 2.46024 2.47231 2.47440 2.52192 2.52844 2.52850 2.56804 2.61603 2.61808 2.64409 2.66969 2.68507 2.70587 2.70808 2.74360 2.75417 2.77580 2.79196 2.80165 2.80609 2.82340 2.86068 2.88479 2.90402 2.92308 2.93856 2.94238 2.95321 2.97514 2.97640 3.00047 3.01613 3.01971 3.03462 3.09833 3.13265 3.13791 3.13835 3.18632 3.24741 3.34870 3.42674 3.52419 3.62219 3.69555 18.89526 19.05296 19.55163 56.70931 -14.53853 -14.53493 -14.37846 -14.37099 -10.38397 -10.37582 -10.37475 -10.33908 -10.29772 -10.29714 -10.29586 -10.29557 -10.29334 -6.93290 -6.81503 -4.95476 -4.94104 -4.93967 -1.98820 -1.98482 -1.98358 -1.97207 -1.97207 -1.17237 -1.03194 -0.99397 -0.91312 -0.89586 -0.88773 -0.78153 -0.77979 -0.77916 -0.75823 -0.74896 -0.71341 -0.68052 -0.62384 -0.61366 -0.59386 -0.57960 -0.56781 -0.56140 -0.56042 -0.54540 -0.53652 -0.52955 -0.52887 -0.47677 -0.47496 -0.45091 -0.44583 -0.43410 -0.43133 -0.42905 -0.42303 -0.42254 -0.37813 -0.36257 -0.32181 -0.32111 -0.30931 -0.30824 -0.29707 -0.01551 0.06699 0.07027 0.07294 0.10906 0.13176 0.15482 0.16597 0.17727 0.18665 0.19126 0.19228 0.19710 0.19953 0.20561 0.21107 0.22024 0.22923 0.23570 0.23834 0.24124 0.24561 0.25365 0.26778 0.27426 0.28874 0.29314 0.29633 0.32182 0.34154 0.37058 0.38243 0.38677 0.40480 0.42787 0.42938 0.44118 0.44272 0.44789 0.46229 0.46643 0.48957 0.50113 0.51043 0.51924 0.52506 0.53236 0.53490 0.54306 0.54512 0.55565 0.57835 0.58581 0.60311 0.61156 0.61987 0.62696 0.66096 0.66258 0.67437 0.67906 0.68592 0.69720 0.70472 0.71235 0.71528 0.71582 0.71854 0.72258 0.73051 0.73529 0.74303 0.74578 0.74916 0.75941 0.77567 0.78398 0.78596 0.78991 0.79305 0.79578 0.80610 0.81160 0.81452 0.81730 0.84320 0.84405 0.84804 0.85376 0.87096 0.87898 0.88173 0.90596 0.95928 0.98757 1.00470 1.00831 1.04617 1.06302 1.06347 1.08086 1.09695 1.11937 1.13253 1.15889 1.16774 1.17126 1.18627 1.20575 1.22424 1.22740 1.23889 1.24107 1.24328 1.25880 1.26551 1.32455 1.34428 1.34622 1.35756 1.36616 1.38027 1.43454 1.49489 1.54285 1.54520 1.54706 1.55488 1.56485 1.58571 1.59958 1.61910 1.62075 1.62392 1.65715 1.66564 1.66627 1.70509 1.71282 1.74167 1.77471 1.77663 1.78695 1.80430 1.83948 1.83997 1.86802 1.87900 1.89270 1.89444 1.91107 1.91391 1.91691 1.92772 1.93578 1.93664 1.95971 1.97186 1.99141 1.99870 1.99907 2.00292 2.00402 2.01518 2.04318 2.07733 2.07890 2.08884 2.10162 2.10513 2.12413 2.19542 2.21484 2.22297 2.23553 2.23793 2.27683 2.27725 2.29848 2.35861 2.36585 2.36591 2.41592 2.42762 2.43476 2.46584 2.47231 2.47442 2.52306 2.52854 2.53239 2.57248 2.61603 2.61809 2.64837 2.66974 2.69180 2.70587 2.70808 2.74812 2.75985 2.77602 2.79196 2.80435 2.81048 2.82848 2.86249 2.89320 2.90508 2.92568 2.93857 2.94247 2.95550 2.97552 2.97886 3.00439 3.01613 3.01981 3.03463 3.10021 3.13415 3.13791 3.13842 3.18770 3.24885 3.35040 3.42967 3.52657 3.62354 3.69640 18.89526 19.05296 19.55162 56.70931 2-A. 1.13470734e-01 -2.70428233e+00 -3.57229777e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2884 -6.8736 -0.0091 6.8797 -100.4974 -95.2735 -114.2502 17.0348 -0.0173 0.0069 2.8429 8.0668 -10.9098 17.0348 -0.0173 0.0069 64.2955 -11.7460 -0.4468 -21.7724 -75.3494 -0.1195 30.0095 8.9301 0.4130 0.1542 -5148.6418 -1705.4047 -304.0688 420.3956 0.9680 141.8815 -0.6033 -1.5078 0.3796 -1069.2797 -977.2725 -405.5265 1.9559 1.3203 19.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -893.0204232 0.760163 0. 0.750072 7.693E-9 6.242E-6 4.8369125,3.2575434,-8.0944559,12.778038,-0.5276466,-0.4414541 C01 [X(C9H15B1I1N4)] -0.1748938 -2.6980258 0.1268876 -0.000016453 -0.000016087 0.000001453 -0.000014582 0.000003421 0.000004393 0.000020699 -0.000011624 -0.000006073 0.000002247 -0.000000750 -0.000004309 -0.000000955 0.000001716 0.000005616 -0.000004963 0.000013633 -0.000004833 0.000006694 -0.000003508 0.000012298 -0.000000870 -0.000001661 0.000000881 -0.000002939 0.000000464 -0.000003513 0.000001748 -0.000009519 -0.000011983 0.000008120 -0.000021230 0.000007513 -0.000010739 0.000019609 -0.000004081 0.000000893 0.000001950 0.000001547 0.000003729 0.000001039 0.000000540 0.000003786 0.000008557 -0.000003598 0.000001059 -0.000001773 0.000000359 0.000001614 0.000005473 0.000006042 -0.000000749 -0.000002090 -0.000001581 0.000001669 0.000000781 -0.000000189 0.000000755 0.000001606 0.000000665 0.000001015 0.000000702 -0.000000190 0.000000513 0.000001694 -0.000002925 -0.000000480 0.000000984 0.000000671 -0.000001526 0.000000759 0.000000401 0.000000069 0.000001379 -0.000000426 -0.000001999 -0.000001894 -0.000000814 0.000000806 0.000000882 0.000000956 0.000001123 0.000001308 -0.000001090 0.000001298 0.000000902 -0.000001410 -0.000001582 0.000003278 0.000003679 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6902,-.3875,-.142;-2.345,-2.597,-.0292;-3.6915,-2.3924,-.055;-1.7707,-3.5162,.0227;-4.5155,-3.098,-.03;-3.1518,3.1911,-.3248;-1.6809,3.1107,-.3038;-3.7229,4.1291,-.378;-.9989,3.9711,-.3388;-1.2701,1.8677,-.2372;-3.7069,2.0067,-.2723;-2.5344,1.1551,-.2164;-1.7569,-1.354,-.0835;-.7566,-1.134,-.083;-3.8734,-1.0304,-.1241;-4.7449,-.5094,-.16;3.2347,-.6047,-.0838;3.1838,-1.6671,-1.1792;2.3486,-2.3679,-1.0284;3.0784,-1.2176,-2.1775;4.1199,-2.2527,-1.1671;4.3901,.3642,-.3243;5.345,-.1894,-.2937;4.3135,.852,-1.3073;4.4296,1.1484,.4461;3.349,-1.2514,1.2945;4.2871,-1.8313,1.3517;3.3667,-.4988,2.0964;2.5146,-1.9412,1.4915;1.3544,.5558,-.1531; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 84 C1[X(C9H15BIN4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6902,-.3875,-.142;-2.345,-2.597,-.0292;-3.6915,-2.3924,-.055;-1.7707,-3.5162,.0227;-4.5156,-3.098,-.03;-3.1518,3.1911,-.3248;-1.6809,3.1107,-.3038;-3.7229,4.1291,-.378;-.9989,3.9711,-.3388;-1.2701,1.8677,-.2372;-3.7069,2.0067,-.2723;-2.5344,1.1551,-.2164;-1.7569,-1.354,-.0835;-.7566,-1.134,-.083;-3.8734,-1.0304,-.1241;-4.7449,-.5094,-.16;3.2347,-.6047,-.0838;3.1838,-1.6671,-1.1792;2.3486,-2.3679,-1.0284;3.0784,-1.2176,-2.1775;4.1199,-2.2527,-1.1671;4.3901,.3642,-.3243;5.345,-.1894,-.2937;4.3135,.852,-1.3073;4.4296,1.1484,.4461;3.349,-1.2514,1.2945;4.2871,-1.8313,1.3517;3.3667,-.4988,2.0964;2.5146,-1.9412,1.4915;1.3544,.5558,-.1531; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 12 12 1 1 14 14 11 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 0 0 1 1 2 2 3 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_tBuI_a.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 6 6 6 7 7 10 10 11 13 15 17 17 17 17 18 18 18 22 22 22 26 26 26 12 13 15 3 4 13 5 15 7 8 11 9 10 12 30 12 14 16 18 22 26 30 19 20 21 23 24 25 27 28 29 1.5522 1.3449 1.3467 1.3622 1.0851 1.3761 1.0851 1.3758 1.4733 1.0994 1.3091 1.0985 1.3108 1.4515 2.9353 1.4503 1.0243 1.016 1.5267 1.5271 1.5267 2.2107 1.1007 1.0999 1.1043 1.1042 1.1 1.1 1.1044 1.0998 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 12 13 3 3 4 2 2 5 7 7 8 6 6 9 7 7 12 6 1 1 10 1 1 2 1 1 3 18 18 18 22 22 26 17 17 17 19 19 20 17 17 17 23 23 24 17 17 17 27 27 28 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 10 10 10 11 12 12 12 13 13 13 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 13 15 15 4 13 13 5 15 15 8 11 11 9 10 10 12 30 30 12 10 11 11 2 14 14 3 16 16 22 26 30 26 30 30 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 130.2871 124.2839 105.4289 130.6381 106.6178 122.744 130.7321 106.2803 122.9876 124.4609 111.9243 123.6148 125.2157 111.4357 123.3486 101.1442 134.8722 123.9829 100.9538 125.1771 120.2808 114.5421 110.7511 121.563 127.6859 110.9219 120.5524 128.5257 110.715 110.8241 108.3278 110.7509 107.7882 108.3211 111.7193 111.7195 109.4446 108.1698 107.7024 107.931 109.38 111.6801 111.6653 107.903 107.8737 108.1938 109.4354 111.69 111.7382 107.9315 107.7963 108.099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 10 10 30 30 17 17 4 4 -1 -2 174.8744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 13 13 15 15 12 12 15 15 12 12 13 13 4 4 13 13 3 3 4 4 2 2 5 5 8 8 11 11 7 8 6 6 9 9 7 7 30 30 7 7 7 12 12 12 6 6 22 22 22 26 26 26 30 30 30 18 18 18 26 26 26 30 30 30 18 18 18 22 22 22 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 13 13 13 13 15 15 15 15 7 7 7 7 11 11 10 10 10 10 12 12 12 12 17 17 17 17 17 17 12 12 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 10 11 10 11 2 14 2 14 3 16 3 16 5 15 5 15 1 14 1 14 1 16 1 16 9 10 9 10 12 12 12 30 12 30 1 11 1 11 18 22 26 18 22 26 1 10 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 0.0078 179.9856 -179.9811 -0.0033 -179.9844 -0.0141 0.006 179.9763 179.9864 -0.0061 -0.0048 -179.9973 -0.0106 179.9999 179.9915 0.0019 -0.005 -179.9731 179.9968 0.0288 0.0018 179.9936 -179.9888 0.003 -0.0026 179.9958 179.9948 -0.0068 0.0035 -179.9991 0.0061 179.6857 -179.9954 -0.3159 179.9747 -0.0042 0.2486 -179.7304 -128.32 -7.9134 112.9895 51.266 171.6726 -67.4244 -179.9798 0.0003 -179.3151 -57.9836 61.4931 57.3795 178.711 -61.8123 -61.3239 60.0077 179.4844 -61.7614 57.6133 178.9097 61.5863 -179.039 -57.7427 179.9186 -60.7067 60.5897 61.6731 -178.8741 -57.6414 -61.6116 57.8412 179.0739 -179.6195 -60.1668 61.066 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00011 0.00121 0.00301 0.00431 0.00437 0.00817 0.00855 0.01035 0.01062 0.01222 0.01330 0.01419 0.01911 0.02166 0.02185 0.02532 0.02905 0.03761 0.03798 0.04214 0.04401 0.04414 0.04497 0.04532 0.04630 0.04638 0.04718 0.04828 0.05604 0.05922 0.07123 0.09625 0.10512 0.10578 0.11459 0.11692 0.11840 0.11931 0.12033 0.12075 0.12141 0.12552 0.12863 0.13990 0.14089 0.14690 0.14700 0.15919 0.16857 0.17045 0.17189 0.17940 0.23005 0.24045 0.24993 0.25527 0.29484 0.29510 0.30509 0.32514 0.33128 0.33486 0.33493 0.33726 0.34326 0.34481 0.34610 0.34657 0.34696 0.34757 0.34852 0.35401 0.36810 0.38227 0.38498 0.38604 0.42251 0.44219 0.46159 0.47442 0.48743 0.50007 0.58670 0.62328 Angle between quadratic step and forces= 78.56 degrees. 1 2 3 0.00221683 0.00000201 0.00000000 0.00000104 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.93314 2.54141 2.54493 2.57425 2.05060 2.60054 2.05059 2.59993 2.78406 2.07758 2.47382 2.07578 2.47700 2.74294 5.54689 2.74064 1.93562 1.91988 2.88514 2.88572 2.88510 4.17758 2.07994 2.07848 2.08690 2.08666 2.07867 2.07869 2.08695 2.07838 2.07953 2.27394 2.16916 1.84008 2.28007 1.86083 2.14229 2.28171 1.85494 2.14654 2.17225 1.95345 2.15749 2.18543 1.94492 2.15284 1.76530 2.35396 2.16391 1.76198 2.18475 2.09930 1.99914 1.93297 2.12167 2.22854 1.93595 2.10404 2.24320 1.93234 1.93425 1.89068 1.93297 1.88126 1.89056 1.94987 1.94987 1.91017 1.88792 1.87976 1.88375 1.90904 1.94919 1.94893 1.88326 1.88275 1.88834 1.91001 1.94936 1.95020 1.88376 1.88140 1.88668 3.05213 3.14079 0.00014 3.14134 -3.14126 -0.00006 -3.14132 -0.00025 0.00011 3.14118 3.14136 -0.00011 -0.00008 -3.14155 -0.00018 3.14159 3.14144 0.00003 -0.00009 -3.14112 3.14154 0.00050 0.00003 3.14148 -3.14140 0.00005 -0.00005 3.14152 3.14150 -0.00012 0.00006 -3.14158 0.00011 3.13611 -3.14151 -0.00551 3.14115 -0.00007 0.00434 -3.13689 -2.23961 -0.13812 1.97204 0.89476 2.99625 -1.17678 -3.14124 0.00001 -3.12964 -1.01200 1.07326 1.00146 3.11910 -1.07883 -1.07030 1.04733 3.13259 -1.07794 1.00554 3.12256 1.07488 -3.12482 -1.00780 3.14017 -1.05953 1.05749 1.07640 -3.12194 -1.00603 -1.07532 1.00952 3.12543 -3.13495 -1.05011 1.06580 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00021 0.00020 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00030 0.00032 0.00000 -0.00020 0.00017 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00019 0.00029 0.00045 0.00021 0.00037 -0.00009 0.00023 -0.00003 0.00029 0.00008 -0.00002 0.00002 -0.00008 0.00025 0.00009 0.00014 -0.00001 0.00002 -0.00032 -0.00007 -0.00041 -0.00001 0.00010 -0.00015 -0.00004 -0.00006 0.00003 -0.00002 0.00007 -0.00003 0.00001 -0.00007 0.00234 0.00002 0.00242 0.00021 0.00005 -0.00184 -0.00200 -0.00396 -0.00399 -0.00393 -0.00096 -0.00099 -0.00093 -0.00016 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00000 0.00003 0.00000 -0.00000 0.00002 -0.00009 -0.00008 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00021 0.00020 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 -0.00030 0.00032 0.00000 -0.00020 0.00017 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00005 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00019 0.00029 0.00045 0.00021 0.00037 -0.00009 0.00023 -0.00003 0.00029 0.00008 -0.00002 0.00002 -0.00008 0.00025 0.00009 0.00014 -0.00001 0.00002 -0.00032 -0.00007 -0.00041 -0.00001 0.00010 -0.00015 -0.00004 -0.00006 0.00003 -0.00002 0.00007 -0.00003 0.00001 -0.00007 0.00233 0.00002 0.00242 0.00021 0.00005 -0.00184 -0.00200 -0.00396 -0.00399 -0.00393 -0.00096 -0.00099 -0.00093 -0.00016 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 2.93317 2.54141 2.54490 2.57422 2.05061 2.60053 2.05059 2.59996 2.78408 2.07757 2.47385 2.07578 2.47700 2.74296 5.54680 2.74056 1.93563 1.91986 2.88515 2.88572 2.88510 4.17760 2.07994 2.07848 2.08691 2.08666 2.07867 2.07869 2.08696 2.07838 2.07953 2.27373 2.16937 1.84009 2.28007 1.86084 2.14228 2.28174 1.85494 2.14650 2.17226 1.95343 2.15749 2.18541 1.94492 2.15286 1.76528 2.35367 2.16423 1.76198 2.18455 2.09947 1.99917 1.93296 2.12169 2.22854 1.93594 2.10410 2.24315 1.93232 1.93423 1.89067 1.93300 1.88127 1.89056 1.94987 1.94987 1.91017 1.88794 1.87974 1.88375 1.90903 1.94917 1.94894 1.88328 1.88275 1.88834 1.91002 1.94935 1.95019 1.88375 1.88141 1.88669 3.05209 3.14098 0.00042 -3.14140 -3.14105 0.00032 -3.14141 -0.00002 0.00008 3.14147 3.14143 -0.00013 -0.00006 3.14156 0.00006 -3.14150 3.14159 0.00002 -0.00006 -3.14144 3.14147 0.00009 0.00003 3.14158 -3.14154 0.00002 -0.00010 3.14155 3.14148 -0.00005 0.00003 -3.14157 0.00004 3.13844 -3.14149 -0.00309 3.14136 -0.00002 0.00249 -3.13889 -2.24357 -0.14211 1.96811 0.89380 2.99526 -1.17771 -3.14140 -0.00001 -3.12968 -1.01201 1.07324 1.00141 3.11907 -1.07886 -1.07034 1.04733 3.13258 -1.07797 1.00552 3.12254 1.07483 -3.12486 -1.00784 3.14015 -1.05955 1.05747 1.07638 -3.12197 -1.00606 -1.07532 1.00951 3.12542 -3.13498 -1.05015 1.06575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.007971 0.002217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.050237e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 313 A 297 A 297 522 313 64 63 1123.1465188976 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188924143 0.000000 2.239166 0.000000 2.242728 1.362235 0.000000 3.265238 1.085133 2.226802 0.000000 3.269735 2.227621 1.085125 2.777029 0.000000 3.612846 5.851520 5.615987 6.856859 6.441978 0.000000 3.644421 5.752704 5.864120 6.635533 6.830611 1.473263 0.000000 4.639091 6.874591 6.529519 7.900764 7.278711 1.099407 2.283026 0.000000 4.679307 6.711691 6.915480 7.535622 7.901460 2.289877 1.098457 2.728802 0.000000 2.666817 4.597004 4.903601 5.413427 5.935860 2.302197 1.310774 3.339133 2.123152 0.000000 2.604350 4.807052 4.404459 5.859913 5.173990 1.309088 2.307476 2.125072 3.346101 2.441090 0.000000 1.552152 3.761465 3.734875 4.739316 4.695530 2.130386 2.135520 3.206787 3.209741 1.451501 1.450283 0.000000 1.344856 1.376146 2.195837 2.164879 3.264087 4.760450 4.470736 5.832293 5.384781 3.261934 3.890028 2.630085 0.000000 2.073614 2.160175 3.193489 2.591270 4.241465 4.949978 4.349749 6.048627 5.117192 3.049231 4.313283 2.901397 1.024284 0.000000 1.346718 2.190750 1.375825 3.259213 2.167044 4.287417 4.689106 5.167894 5.772632 3.897375 3.045245 2.564712 2.141488 3.118877 0.000000 2.058350 3.183508 2.160164 4.233242 2.601992 4.032180 4.744810 4.754704 5.842805 4.210832 2.724067 2.767648 3.105979 4.037681 1.015955 0.000000 5.929157 5.924901 7.153214 5.791511 8.141541 7.433298 6.165683 8.420382 6.239091 5.140923 7.418946 6.032919 5.047510 4.026150 7.120945 7.980480 0.000000 6.100570 5.723135 7.004254 5.423150 7.915018 8.029432 6.874458 9.052007 7.070331 5.763561 7.861335 6.448900 5.070408 4.124535 7.163988 8.077291 1.526750 0.000000 5.486111 4.804207 6.118090 4.403617 6.974668 7.851896 6.839341 8.916067 7.201647 5.626819 7.508522 6.075662 4.333136 3.472472 6.428081 7.384144 2.187721 1.100656 0.000000 6.173272 5.994223 7.191446 5.799828 8.112664 7.853987 6.700419 8.836425 6.850366 5.673887 7.750249 6.401435 5.271025 4.370404 7.251164 8.110219 2.187136 1.099885 1.782190 0.000000 7.135014 6.573321 7.891470 6.140973 8.750942 9.122701 7.947407 10.141985 8.100890 6.847988 8.955623 7.536350 6.043139 5.119268 8.153287 9.090588 2.161734 1.104342 1.780511 1.782478 0.000000 7.122486 7.363270 8.543104 7.289320 9.559527 8.054345 6.663405 8.944141 6.484697 5.857109 8.262124 6.970343 6.387230 5.365751 8.382819 9.178167 1.527060 2.512414 3.482556 2.767132 2.762560 0.000000 8.039139 8.062441 9.304278 7.861397 10.283989 9.144704 7.762382 10.044062 7.586648 6.927793 9.314574 7.993653 7.199893 6.177869 9.258312 10.095883 2.161081 2.763822 3.776836 3.121484 2.553642 1.104215 0.000000 7.207372 7.606858 8.727804 7.607074 9.756312 7.884654 6.483931 8.728446 6.236034 5.775174 8.168934 6.940816 6.573742 5.581064 8.483460 9.231675 2.186997 2.763773 3.782392 2.562430 3.113932 1.099987 1.782141 0.000000 7.307320 7.755583 8.873616 7.770573 9.913333 7.889569 6.461542 8.719320 6.168673 5.785368 8.213165 6.995425 6.694460 5.690839 8.603077 9.342751 2.186820 3.481428 4.343856 3.782430 3.777010 1.099996 1.781816 1.782007 0.000000 6.267536 5.998689 7.258907 5.740921 8.186269 8.038555 6.847045 9.041990 6.988979 5.780176 7.928164 6.533570 5.289596 4.332077 7.363741 8.256926 1.526730 2.513794 2.764652 3.482681 2.767036 2.512942 2.763035 3.481930 2.765238 0.000000 7.280019 6.817444 8.121062 6.426650 8.999982 9.130864 7.923441 10.132980 8.029140 6.862156 9.015087 7.609823 6.230385 5.289894 8.331480 9.252519 2.161618 2.765753 3.116152 3.780534 2.559215 2.764066 2.553881 3.777690 3.117547 1.104368 0.000000 6.458288 6.445481 7.617928 6.308572 8.567806 7.872045 6.653423 8.820554 6.705872 5.704891 7.869231 6.550352 5.633391 4.706888 7.591649 8.419592 2.186711 3.482435 3.780766 4.343444 3.780682 2.766222 3.117958 3.782306 2.562516 1.099832 1.782463 0.000000 5.672084 5.134005 6.411768 4.795996 7.285295 7.857988 6.807871 8.902209 7.116875 5.640927 7.576557 6.164068 4.590348 3.719031 6.651808 7.581383 2.187775 2.766880 2.561174 3.781954 3.121290 3.482863 3.777230 4.344157 3.782359 1.100441 1.781423 1.781175 0.000000 4.153197 4.862218 5.844916 5.136036 6.915333 5.223059 3.970274 6.212675 4.151670 2.935288 5.266525 3.935177 3.651403 2.704922 5.463272 6.191617 2.210681 3.056260 3.209800 3.196158 4.069945 3.046580 4.062051 3.189990 3.188576 3.056124 4.069813 3.197146 3.207197 0.000000 C9H15BIN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6544,-.8277,.0008;-2.0756,-2.9908,.0026;-3.4365,-2.9297,-.0018;-1.4066,-3.8452,.0047;-4.1808,-3.7193,-.0043;-3.4947,2.686,-.0031;-2.0234,2.7616,.0015;-4.1625,3.5594,-.0056;-1.4368,3.6904,.0028;-1.4823,1.5677,.0038;-3.9205,1.4481,-.0039;-2.6637,.7244,.0005;-1.6233,-1.6912,.0041;-.6519,-1.3662,.0069;-3.7625,-1.593,-.0028;-4.6846,-1.1666,-.0058;3.2605,-.4159,-.0017;3.3075,-1.4242,-1.1472;2.5533,-2.2163,-1.0238;3.1415,-.9414,-2.1215;4.3005,-1.9068,-1.1717;4.3035,.6809,-.2044;5.312,.2312,-.2089;4.1623,1.204,-1.1617;4.2702,1.4272,.603;3.4613,-1.1116,1.3423;4.4562,-1.5905,1.3632;3.4102,-.4005,2.1798;2.7074,-1.895,1.5125;1.2672,.54,.0016; 0.6671828 0.2386517 0.1828525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 312 312 312 312 312 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -893.020423215473 -893.020423215 1 0.7602 7.022858184169e+02 -4.258112964272e+03 1.539679096157e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572660206 LenY= 1572561796 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7602 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9046 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.19D-14 1.08D-09 XBig12= 2.25D+02 8.61D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.19D-14 1.08D-09 XBig12= 2.52D+01 9.05D-01. 90 vectors produced by pass 2 Test12= 3.19D-14 1.08D-09 XBig12= 7.11D-01 2.96D-01. 90 vectors produced by pass 3 Test12= 3.19D-14 1.08D-09 XBig12= 1.77D-02 3.54D-02. 90 vectors produced by pass 4 Test12= 3.19D-14 1.08D-09 XBig12= 2.04D-04 2.65D-03. 90 vectors produced by pass 5 Test12= 3.19D-14 1.08D-09 XBig12= 1.94D-06 2.83D-04. 87 vectors produced by pass 6 Test12= 3.19D-14 1.08D-09 XBig12= 1.72D-08 2.34D-05. 56 vectors produced by pass 7 Test12= 3.19D-14 1.08D-09 XBig12= 1.33D-10 1.43D-06. 17 vectors produced by pass 8 Test12= 3.19D-14 1.08D-09 XBig12= 9.39D-13 8.04D-08. 3 vectors produced by pass 9 Test12= 3.19D-14 1.08D-09 XBig12= 8.38D-15 1.47D-08. 1 vectors produced by pass 10 Test12= 3.19D-14 1.08D-09 XBig12= 1.02D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 704 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.262 -12.462 224.109 -0.005 -0.021 100.857 211.616 -13.446 225.158 0.058 -0.035 122.148 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 C C C H H C C H H N N B N H N H C C H H H C H H H C H H H I 13 13 13 1 1 13 13 1 1 14 14 11 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.03178 -0.00091 -0.00120 -0.00031 -0.00028 0.03438 0.03880 -0.00434 -0.00459 -0.02271 -0.02056 0.04405 0.02367 -0.00122 0.02452 -0.00127 -0.00019 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -35.72292 -1.02171 -1.34641 -1.37648 -1.26879 38.64814 43.62321 -19.41677 -20.52658 -7.33762 -6.64172 63.17821 7.64828 -5.46141 7.92179 -5.67936 -0.21748 0.03124 -0.00152 -0.00157 -0.01044 -0.00266 -0.02644 -0.00402 -0.00452 0.03645 -0.00839 -0.00135 -0.00129 -0.00047 -12.74683 -0.36457 -0.48043 -0.49116 -0.45274 13.79062 15.56585 -6.92839 -7.32439 -2.61824 -2.36993 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -893.0204232 0.760163 0. 0.750072 3.586E-9 6.253E-6 0.2446696 0.2611992 -892.759224 -892.7582798 -892.8253051 4.8369403,3.257526,-8.0944663,12.7780436,-0.5276473,-0.4414536 C01 [X(C9H15B1I1N4)] -0.1748961 -2.6980265 0.1268878 0.4746495 0.132217 -0.0034765 0.1327561 1.3718721 -0.0576619 -0.0027914 -0.0583189 0.165637 0.1189536 -0.2107807 0.012709 0.2841459 -0.0966939 0.0029504 -0.0114888 -0.0023316 -0.0925662 0.0641998 0.1495368 -0.0052697 -0.2959603 -0.1111099 -0.0024624 0.016587 0.0024961 -0.0967632 0.0965012 0.0165016 -0.0018896 0.0088482 0.0756949 0.0045954 -0.0014828 0.0047073 0.1699266 0.0828646 -0.0116514 -0.0004895 -0.007492 0.0787306 0.0047247 -0.000776 0.0046853 0.1768545 0.1586333 -0.8337755 0.0433461 0.0762768 -0.1287203 0.0062787 -0.0021397 -0.0035661 -0.0114867 0.3365241 0.7837371 -0.0345607 -0.5729919 -0.1515607 0.0021824 0.0324903 0.0168551 0.0061574 -0.0378351 0.1363842 -0.0080707 0.1075753 -0.1632802 0.0137188 -0.0068898 0.0141874 0.0890972 0.0052999 -0.1410503 0.0058414 -0.0573549 -0.1130158 0.0094946 0.0020083 0.008581 0.0939687 -1.0734683 0.2730204 -0.0204919 0.8842143 -0.0737704 -0.0033112 -0.0495279 -0.0103098 -0.3142431 -0.8756025 0.1396897 -0.0117889 -0.1787453 -0.0268344 -0.0199489 0.0031227 -0.016348 -0.3862826 0.4086523 -0.1123987 0.0087035 0.0393627 -0.3011989 0.019348 0.0017301 0.0180598 0.0880891 -0.7356214 0.5312319 -0.0314928 -0.3168925 -0.4593887 0.0121084 0.0092079 0.0215112 -0.1544189 0.7975467 0.0486801 0.0010756 0.2641944 0.1544284 0.0053526 -0.0072703 0.0042106 0.210719 -0.6515567 -0.6026543 0.0250751 0.1718162 -0.3205836 0.0086497 -0.01385 -0.0001833 -0.1841255 0.3844792 0.0232035 -0.0001382 -0.0300105 0.1889383 0.0044091 0.0025825 0.004947 0.2841258 0.5935397 -0.2337546 0.0168036 -0.3573981 0.2260298 -0.0085476 0.0248519 -0.008004 0.1009915 -0.1252205 0.0645978 0.0134485 -0.009634 -0.006092 -0.0221702 -0.1173302 0.0352307 -0.0162691 -0.0287839 -0.1232748 0.0065924 -0.0732416 -0.0224458 -0.0097591 0.0426596 0.0185352 0.0404067 0.0812705 -0.0022902 -0.0217965 -0.0042854 0.0256082 0.0779571 0.0035273 0.0171553 -0.0797526 -0.1211851 0.1355977 0.0202193 0.1603272 -0.0403205 -0.0376536 0.0317321 -0.0304574 0.0548514 -0.0712777 -0.0272504 0.0055679 0.1944637 -0.0602033 0.0035747 -0.0300367 0.0121848 -0.0024884 -0.2287259 0.0739064 0.0040022 0.0802692 0.0148039 0.0049835 0.0079036 0.0059793 0.0773588 0.0643414 0.0055612 -0.0327707 -0.0362816 0.0332064 0.0549269 0.0185013 0.0700654 -0.070752 0.0654748 0.003896 0.0184203 -0.0508654 -0.0147726 -0.0689594 -0.0178862 -0.0892845 -0.0208164 -0.1171082 0.0508627 -0.0294414 0.0295762 -0.0128997 0.0186551 0.1266408 -0.044676 -0.0161514 -0.1318515 0.129132 -0.0443981 0.1518219 -0.0160417 0.0459828 -0.0614405 0.0377878 0.0344774 0.0812878 -0.0008457 0.0023291 -0.0207977 -0.0138488 -0.0998946 -0.0186873 -0.0382342 -0.0379394 -0.0247126 -0.1140377 0.044127 -0.0743992 -0.0132981 0.040483 -0.0086649 0.0133719 0.0353865 0.408731 -0.2839915 0.0178141 -0.4992977 -0.0232331 -0.0100069 0.0267167 -0.0088373 -0.143992 212.7171624|-11.1834837|226.3339761|1.4859126|-6.2516405|101.1757571 -0.000016679 -0.000016104 0.000001455 -0.000014654 0.000003324 0.000004396 0.000020636 -0.000011501 -0.000006077 0.000002285 -0.000000800 -0.000004305 -0.000000923 0.000001732 0.000005620 -0.000004968 0.000013521 -0.000004785 0.000006661 -0.000003359 0.000012319 -0.000000874 -0.000001639 0.000000858 -0.000002939 0.000000455 -0.000003529 0.000001823 -0.000009594 -0.000011993 0.000008221 -0.000021248 0.000007497 -0.000010893 0.000019674 -0.000004092 0.000000911 0.000001971 0.000001545 0.000003853 0.000001067 0.000000536 0.000003854 0.000008572 -0.000003599 0.000001158 -0.000001830 0.000000364 0.000001638 0.000005476 0.000006074 -0.000000755 -0.000002083 -0.000001572 0.000001667 0.000000778 -0.000000192 0.000000755 0.000001607 0.000000659 0.000001018 0.000000698 -0.000000191 0.000000500 0.000001683 -0.000002935 -0.000000490 0.000000991 0.000000671 -0.000001523 0.000000755 0.000000412 0.000000070 0.000001375 -0.000000429 -0.000001986 -0.000001872 -0.000000829 0.000000793 0.000000891 0.000000956 0.000001123 0.000001295 -0.000001100 0.000001292 0.000000896 -0.000001409 -0.000001572 0.000003266 0.000003675 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6902,-.3875,-.142;-2.345,-2.597,-.0292;-3.6915,-2.3924,-.055;-1.7707,-3.5162,.0227;-4.5155,-3.098,-.03;-3.1518,3.1911,-.3248;-1.6809,3.1107,-.3038;-3.7229,4.1291,-.378;-.9989,3.9711,-.3388;-1.2701,1.8677,-.2372;-3.7069,2.0067,-.2723;-2.5344,1.1551,-.2164;-1.7569,-1.354,-.0835;-.7566,-1.134,-.083;-3.8734,-1.0304,-.1241;-4.7449,-.5094,-.16;3.2347,-.6047,-.0838;3.1838,-1.6671,-1.1792;2.3486,-2.3679,-1.0284;3.0784,-1.2176,-2.1775;4.1199,-2.2527,-1.1671;4.3901,.3642,-.3243;5.345,-.1894,-.2937;4.3135,.852,-1.3073;4.4296,1.1484,.4461;3.349,-1.2514,1.2945;4.2871,-1.8313,1.3517;3.3667,-.4988,2.0964;2.5146,-1.9412,1.4915;1.3544,.5558,-.1531; Gaussian 16 20-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 84 C1[X(C9H15BIN4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6902,-.3875,-.142;-2.345,-2.597,-.0292;-3.6915,-2.3924,-.055;-1.7707,-3.5162,.0227;-4.5156,-3.098,-.03;-3.1518,3.1911,-.3248;-1.6809,3.1107,-.3038;-3.7229,4.1291,-.378;-.9989,3.9711,-.3388;-1.2701,1.8677,-.2372;-3.7069,2.0067,-.2723;-2.5344,1.1551,-.2164;-1.7569,-1.354,-.0835;-.7566,-1.134,-.083;-3.8734,-1.0304,-.1241;-4.7449,-.5094,-.16;3.2347,-.6047,-.0838;3.1838,-1.6671,-1.1792;2.3486,-2.3679,-1.0284;3.0784,-1.2176,-2.1775;4.1199,-2.2527,-1.1671;4.3901,.3642,-.3243;5.345,-.1894,-.2937;4.3135,.852,-1.3073;4.4296,1.1484,.4461;3.349,-1.2514,1.2945;4.2871,-1.8313,1.3517;3.3667,-.4988,2.0964;2.5146,-1.9412,1.4915;1.3544,.5558,-.1531; chk=27_tBuI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 1 1 12 12 1 1 14 14 11 14 1 14 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 0 0 1 1 0 0 1 1 2 2 3 2 1 2 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "27_tBuI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 788 A 694 A 694 1078 788 64 63 1123.1465188976 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0188924143 0.000000 2.239166 0.000000 2.242728 1.362235 0.000000 3.265238 1.085133 2.226802 0.000000 3.269735 2.227621 1.085125 2.777029 0.000000 3.612846 5.851520 5.615987 6.856859 6.441978 0.000000 3.644421 5.752704 5.864120 6.635533 6.830611 1.473263 0.000000 4.639091 6.874591 6.529519 7.900764 7.278711 1.099407 2.283026 0.000000 4.679307 6.711691 6.915480 7.535622 7.901460 2.289877 1.098457 2.728802 0.000000 2.666817 4.597004 4.903601 5.413427 5.935860 2.302197 1.310774 3.339133 2.123152 0.000000 2.604350 4.807052 4.404459 5.859913 5.173990 1.309088 2.307476 2.125072 3.346101 2.441090 0.000000 1.552152 3.761465 3.734875 4.739316 4.695530 2.130386 2.135520 3.206787 3.209741 1.451501 1.450283 0.000000 1.344856 1.376146 2.195837 2.164879 3.264087 4.760450 4.470736 5.832293 5.384781 3.261934 3.890028 2.630085 0.000000 2.073614 2.160175 3.193489 2.591270 4.241465 4.949978 4.349749 6.048627 5.117192 3.049231 4.313283 2.901397 1.024284 0.000000 1.346718 2.190750 1.375825 3.259213 2.167044 4.287417 4.689106 5.167894 5.772632 3.897375 3.045245 2.564712 2.141488 3.118877 0.000000 2.058350 3.183508 2.160164 4.233242 2.601992 4.032180 4.744810 4.754704 5.842805 4.210832 2.724067 2.767648 3.105979 4.037681 1.015955 0.000000 5.929157 5.924901 7.153214 5.791511 8.141541 7.433298 6.165683 8.420382 6.239091 5.140923 7.418946 6.032919 5.047510 4.026150 7.120945 7.980480 0.000000 6.100570 5.723135 7.004254 5.423150 7.915018 8.029432 6.874458 9.052007 7.070331 5.763561 7.861335 6.448900 5.070408 4.124535 7.163988 8.077291 1.526750 0.000000 5.486111 4.804207 6.118090 4.403617 6.974668 7.851896 6.839341 8.916067 7.201647 5.626819 7.508522 6.075662 4.333136 3.472472 6.428081 7.384144 2.187721 1.100656 0.000000 6.173272 5.994223 7.191446 5.799828 8.112664 7.853987 6.700419 8.836425 6.850366 5.673887 7.750249 6.401435 5.271025 4.370404 7.251164 8.110219 2.187136 1.099885 1.782190 0.000000 7.135014 6.573321 7.891470 6.140973 8.750942 9.122701 7.947407 10.141985 8.100890 6.847988 8.955623 7.536350 6.043139 5.119268 8.153287 9.090588 2.161734 1.104342 1.780511 1.782478 0.000000 7.122486 7.363270 8.543104 7.289320 9.559527 8.054345 6.663405 8.944141 6.484697 5.857109 8.262124 6.970343 6.387230 5.365751 8.382819 9.178167 1.527060 2.512414 3.482556 2.767132 2.762560 0.000000 8.039139 8.062441 9.304278 7.861397 10.283989 9.144704 7.762382 10.044062 7.586648 6.927793 9.314574 7.993653 7.199893 6.177869 9.258312 10.095883 2.161081 2.763822 3.776836 3.121484 2.553642 1.104215 0.000000 7.207372 7.606858 8.727804 7.607074 9.756312 7.884654 6.483931 8.728446 6.236034 5.775174 8.168934 6.940816 6.573742 5.581064 8.483460 9.231675 2.186997 2.763773 3.782392 2.562430 3.113932 1.099987 1.782141 0.000000 7.307320 7.755583 8.873616 7.770573 9.913333 7.889569 6.461542 8.719320 6.168673 5.785368 8.213165 6.995425 6.694460 5.690839 8.603077 9.342751 2.186820 3.481428 4.343856 3.782430 3.777010 1.099996 1.781816 1.782007 0.000000 6.267536 5.998689 7.258907 5.740921 8.186269 8.038555 6.847045 9.041990 6.988979 5.780176 7.928164 6.533570 5.289596 4.332077 7.363741 8.256926 1.526730 2.513794 2.764652 3.482681 2.767036 2.512942 2.763035 3.481930 2.765238 0.000000 7.280019 6.817444 8.121062 6.426650 8.999982 9.130864 7.923441 10.132980 8.029140 6.862156 9.015087 7.609823 6.230385 5.289894 8.331480 9.252519 2.161618 2.765753 3.116152 3.780534 2.559215 2.764066 2.553881 3.777690 3.117547 1.104368 0.000000 6.458288 6.445481 7.617928 6.308572 8.567806 7.872045 6.653423 8.820554 6.705872 5.704891 7.869231 6.550352 5.633391 4.706888 7.591649 8.419592 2.186711 3.482435 3.780766 4.343444 3.780682 2.766222 3.117958 3.782306 2.562516 1.099832 1.782463 0.000000 5.672084 5.134005 6.411768 4.795996 7.285295 7.857988 6.807871 8.902209 7.116875 5.640927 7.576557 6.164068 4.590348 3.719031 6.651808 7.581383 2.187775 2.766880 2.561174 3.781954 3.121290 3.482863 3.777230 4.344157 3.782359 1.100441 1.781423 1.781175 0.000000 4.153197 4.862218 5.844916 5.136036 6.915333 5.223059 3.970274 6.212675 4.151670 2.935288 5.266525 3.935177 3.651403 2.704922 5.463272 6.191617 2.210681 3.056260 3.209800 3.196158 4.069945 3.046580 4.062051 3.189990 3.188576 3.056124 4.069813 3.197146 3.207197 0.000000 C9H15BIN4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.83856999999995 AuxInfo=1/0/N:2,3,6,7,1,12,13,15,11,10;18,22,26,17,30/E:(1,2)(3,4)(7,8)(9,10);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2;/rA:30nC3C3C3HHC3C3HHN2N2BNHNHCCHHHCHHHCHHHI/rB:;s2;s2;s3;;s6;s6;s7;s7;s6;s1s10s11;s1s2;s13;s1s3;s15;;s17;s18;s18;s18;s17;s22;s22;s22;s17;s26;s26;s26;s17;/rC:-2.6544,-.8277,.0008;-2.0756,-2.9908,.0026;-3.4365,-2.9297,-.0018;-1.4066,-3.8452,.0047;-4.1808,-3.7193,-.0043;-3.4947,2.686,-.0031;-2.0234,2.7616,.0015;-4.1625,3.5594,-.0056;-1.4368,3.6904,.0028;-1.4823,1.5677,.0038;-3.9205,1.4481,-.0039;-2.6637,.7244,.0005;-1.6233,-1.6912,.0041;-.6519,-1.3662,.0069;-3.7625,-1.593,-.0028;-4.6846,-1.1666,-.0058;3.2605,-.4159,-.0017;3.3075,-1.4242,-1.1472;2.5533,-2.2163,-1.0238;3.1415,-.9414,-2.1215;4.3005,-1.9068,-1.1717;4.3035,.6809,-.2044;5.312,.2312,-.2089;4.1623,1.204,-1.1617;4.2702,1.4272,.603;3.4613,-1.1116,1.3423;4.4562,-1.5905,1.3632;3.4102,-.4005,2.1798;2.7074,-1.895,1.5125;1.2672,.54,.0016; 0.6671828 0.2386517 0.1828525 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 777 777 777 777 777 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -893.364020589606 -893.439691756328 -0.075671166722 -893.674241390898 -0.234549634570 -893.675066794395 -0.000825403497 -893.675132132776 -0.000065338381 -893.675148492224 -0.000016359448 -893.675149947852 -0.000001455629 -893.675150631554 -0.000000683702 -893.675150881242 -0.000000249687 -893.675150976152 -0.000000094910 -893.675151002090 -0.000000025938 -893.675151005353 -0.000000003263 -893.675151006224 -0.000000000871 -893.675151006525 -0.000000000300 -893.675151006748 -0.000000000223 -893.675151006787 -0.000000000039 -893.675151007 16 0.7602 7.061459100469e+02 -4.263162978283e+03 1.540214290746e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571605188 LenY= 1570983456 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7602 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 C C C H H C C H H N N B N H N H C C H H H C H H H C H H H I 13 13 13 1 1 13 13 1 1 14 14 11 14 1 14 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 -0.02284 -0.00193 -0.00210 -0.00033 -0.00030 0.00660 0.00797 -0.00445 -0.00466 -0.01261 -0.01190 0.01043 0.01004 -0.00119 0.01056 -0.00124 -0.00017 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -25.67792 -2.17201 -2.36163 -1.48293 -1.32948 7.42090 8.95646 -19.87177 -20.81389 -4.07485 -3.84473 14.96497 3.24467 -5.31588 3.41255 -5.53169 -0.19385 0.02663 -0.00317 -0.00283 -0.01842 -0.00281 -0.03710 -0.00495 -0.00569 0.03141 -0.01631 -0.00263 -0.00269 -0.00228 -9.16252 -0.77503 -0.84269 -0.52915 -0.47439 2.64796 3.19589 -7.09074 -7.42691 -1.45401 -1.37190 5.33987 1.15778 -1.89684 1.21768 -1.97384 -0.06917 0.00950 -0.00113 -0.00101 -0.00657 -0.00100 -0.01324 -0.00176 -0.00203 0.01121 -0.00582 -0.00094 -0.00096 -0.00081 -8.56523 -0.72450 -0.78775 -0.49465 -0.44347 2.47535 2.98755 -6.62851 -6.94277 -1.35922 -1.28246 4.99178 1.08231 -1.77319 1.13830 -1.84517 -0.06466 0.00888 -0.00106 -0.00094 -0.00614 -0.00094 -0.01237 -0.00165 -0.00190 0.01048 -0.00544 -0.00088 -0.00090 -0.00076 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 0.007048 -0.010979 -0.009915 -0.000533 -0.000138 -0.149951 -0.160191 0.002192 -0.002826 -0.013204 -0.018866 -0.114910 -0.088846 0.007515 -0.092355 0.006807 0.000559 0.000670 0.000661 0.000625 0.000434 0.000708 0.000478 0.000721 0.000734 0.000667 0.000437 0.000638 0.000636 0.002852 0.015358 -0.007210 -0.005953 0.001802 0.001457 -0.155173 -0.163428 0.000502 0.005380 -0.015577 -0.016102 -0.108976 -0.083896 -0.003613 -0.086666 -0.002422 -0.000258 -0.000240 -0.000148 -0.000285 -0.000154 -0.000331 -0.000222 -0.000352 -0.000352 -0.000261 -0.000169 -0.000315 -0.000192 -0.001236 -0.022406 0.018189 0.015868 -0.001269 -0.001319 0.305124 0.323619 -0.002694 -0.002554 0.028781 0.034968 0.223886 0.172743 -0.003902 0.179020 -0.004385 -0.000301 -0.000431 -0.000512 -0.000340 -0.000280 -0.000376 -0.000256 -0.000369 -0.000382 -0.000407 -0.000268 -0.000322 -0.000444 -0.001615 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 -0.001280 -0.000389 0.000483 -0.002486 0.002472 -0.005176 0.005763 -0.023797 0.024514 -0.010604 0.010072 -0.000266 -0.002006 0.001706 0.002377 -0.002763 -0.000064 -0.000407 -0.000598 -0.000344 -0.000279 -0.000113 -0.000097 -0.000040 -0.000012 -0.000353 -0.000247 -0.000258 -0.000519 -0.000825 0.000096 -0.000089 -0.000087 0.000002 0.000004 -0.001434 -0.001510 0.000026 -0.000016 -0.000079 -0.000156 -0.001092 -0.000782 0.000034 -0.000870 0.000035 0.000002 -0.000213 -0.000240 -0.000395 -0.000120 -0.000027 -0.000018 -0.000182 0.000093 0.000238 0.000135 0.000381 0.000327 0.000002 -0.000011 0.000003 0.000001 -0.000008 0.000008 0.000217 0.000305 -0.000075 0.000071 0.000019 0.000083 0.000097 -0.000000 0.000004 -0.000002 -0.000010 -0.000002 0.000064 0.000107 0.000115 0.000041 0.000005 0.000003 0.000010 -0.000003 -0.000067 -0.000042 -0.000086 -0.000135 0.000001 -0.0033 2.0E-4 1.0 0.9888 0.1489 0.0032 -0.1489 0.9889 -7.0E-4 -0.0224 0.0069 0.0156 -3.007 0.92 2.087 -1.073 0.328 0.745 -1.003 0.307 0.696 1 C 13 0.9948 0.1015 0.003 -0.1015 0.9948 -5.0E-4 -0.003 2.0E-4 1.0 -0.011 -0.0072 0.0182 -1.479 -0.962 2.441 -0.528 -0.343 0.871 -0.493 -0.321 0.814 2 C 13 0.9928 -0.1194 0.0033 0.1194 0.9928 4.0E-4 -0.0034 -0.0 1.0 -0.01 -0.0059 0.0159 -1.338 -0.791 2.129 -0.478 -0.282 0.76 -0.446 -0.264 0.71 3 C 13 0.8441 0.5361 0.0026 -0.0031 0.0 1.0 -0.5361 0.8441 -0.0017 -0.0021 -0.0013 0.0034 -1.127 -0.677 1.804 -0.402 -0.242 0.644 -0.376 -0.226 0.602 4 H 1 0.8084 -0.5886 0.0029 -0.0035 2.0E-4 1.0 0.5886 0.8084 0.0019 -0.0019 -0.0013 0.0033 -1.034 -0.704 1.738 -0.369 -0.251 0.62 -0.345 -0.235 0.58 5 H 1 0.5244 0.8515 0.0012 0.8515 -0.5244 0.003 -0.0032 5.0E-4 1.0 -0.1584 -0.1468 0.3051 -21.25 -19.695 40.945 -7.583 -7.028 14.61 -7.088 -6.57 13.658 6 C 13 -0.6042 0.7969 -0.0024 0.7969 0.6042 0.0021 -0.0031 6.0E-4 1.0 -0.1678 -0.1558 0.3236 -22.517 -20.91 43.427 -8.035 -7.461 15.496 -7.511 -6.975 14.486 7 C 13 0.6944 0.7195 0.0018 -0.0031 5.0E-4 1.0 0.7195 -0.6944 0.0026 -0.0225 -0.0027 0.0252 -11.987 -1.437 13.424 -4.277 -0.513 4.79 -3.998 -0.479 4.478 8 H 1 0.7632 -0.6461 0.0028 -0.0031 6.0E-4 1.0 0.6461 0.7632 0.0015 -0.0236 -0.0026 0.0261 -12.58 -1.363 13.943 -4.489 -0.486 4.975 -4.196 -0.455 4.651 9 H 1 0.6666 0.7454 7.0E-4 0.7454 -0.6666 0.0022 -0.0021 9.0E-4 1.0 -0.0251 -0.0037 0.0288 -0.967 -0.143 1.11 -0.345 -0.051 0.396 -0.322 -0.048 0.37 10 N 14 0.7536 -0.6573 0.0027 0.6573 0.7536 9.0E-4 -0.0027 0.0011 1.0 -0.0277 -0.0073 0.035 -1.066 -0.282 1.349 -0.381 -0.101 0.481 -0.356 -0.094 0.45 11 N 14 0.999 0.0446 0.0032 -0.0446 0.999 -4.0E-4 -0.0032 3.0E-4 1.0 -0.1149 -0.109 0.2239 -19.677 -18.656 38.333 -7.021 -6.657 13.678 -6.564 -6.223 12.787 12 B 11 0.9426 0.3339 0.0028 -0.3339 0.9426 -0.001 -0.003 0.0 1.0 -0.0896 -0.0832 0.1727 -3.454 -3.208 6.662 -1.233 -1.145 2.377 -1.152 -1.07 2.222 13 N 14 -0.0077 0.0317 0.9995 -0.148 0.9885 -0.0325 0.989 0.1482 0.0029 -0.0039 -0.0039 0.0078 -2.082 -2.064 4.146 -0.743 -0.736 1.479 -0.694 -0.688 1.383 14 H 1 0.9401 -0.3409 0.003 0.3409 0.9401 0.0011 -0.0032 -0.0 1.0 -0.0932 -0.0858 0.179 -3.595 -3.309 6.905 -1.283 -1.181 2.464 -1.199 -1.104 2.303 15 N 14 -0.003 8.0E-4 1.0 0.2665 0.9638 0.0 0.9638 -0.2665 0.0031 -0.0044 -0.0032 0.0076 -2.339 -1.7 4.039 -0.835 -0.607 1.441 -0.78 -0.567 1.347 16 H 1 -1.0E-4 0.0352 0.9994 0.0777 0.9964 -0.0351 0.997 -0.0777 0.0028 -3.0E-4 -3.0E-4 6.0E-4 -0.04 -0.035 0.076 -0.014 -0.013 0.027 -0.013 -0.012 0.025 17 C 13 0.2254 0.1274 0.9659 0.3162 0.9282 -0.1962 0.9215 -0.3497 -0.1689 -5.0E-4 -4.0E-4 9.0E-4 -0.063 -0.053 0.116 -0.023 -0.019 0.041 -0.021 -0.018 0.039 18 C 13 0.2306 0.0819 0.9696 0.4324 0.884 -0.1775 0.8717 -0.4602 -0.1685 -6.0E-4 -5.0E-4 0.001 -0.299 -0.247 0.546 -0.107 -0.088 0.195 -0.1 -0.082 0.182 19 H 1 0.3562 0.0772 0.9312 0.2528 0.9515 -0.1756 0.8996 -0.298 -0.3194 -5.0E-4 -4.0E-4 9.0E-4 -0.257 -0.212 0.469 -0.092 -0.076 0.167 -0.086 -0.071 0.156 20 H 1 0.1976 0.0996 0.9752 0.3413 0.9256 -0.1637 0.9189 -0.3652 -0.1489 -3.0E-4 -3.0E-4 6.0E-4 -0.16 -0.141 0.301 -0.057 -0.05 0.107 -0.054 -0.047 0.1 21 H 1 0.0174 -0.0684 0.9975 0.1087 0.9919 0.0662 0.9939 -0.1073 -0.0247 -4.0E-4 -3.0E-4 7.0E-4 -0.051 -0.046 0.097 -0.018 -0.016 0.035 -0.017 -0.015 0.032 22 C 13 0.0215 -0.0254 0.9994 0.1356 0.9905 0.0223 0.9905 -0.135 -0.0247 -3.0E-4 -2.0E-4 5.0E-4 -0.137 -0.125 0.262 -0.049 -0.045 0.094 -0.046 -0.042 0.088 23 H 1 0.1572 -0.0724 0.9849 0.0482 0.9967 0.0655 0.9864 -0.0372 -0.1602 -4.0E-4 -4.0E-4 8.0E-4 -0.213 -0.189 0.401 -0.076 -0.067 0.143 -0.071 -0.063 0.134 24 H 1 -0.0817 0.0585 0.9949 0.0159 0.9982 -0.0574 0.9965 -0.0112 0.0825 -4.0E-4 -4.0E-4 7.0E-4 -0.208 -0.188 0.396 -0.074 -0.067 0.141 -0.069 -0.063 0.132 25 H 1 -0.2327 -0.0886 0.9685 0.2846 0.946 0.155 0.93 -0.3117 0.195 -5.0E-4 -4.0E-4 8.0E-4 -0.061 -0.051 0.112 -0.022 -0.018 0.04 -0.02 -0.017 0.037 26 C 13 -0.2073 -0.0794 0.975 0.3079 0.9407 0.1421 0.9286 -0.3297 0.1706 -3.0E-4 -3.0E-4 6.0E-4 -0.157 -0.137 0.293 -0.056 -0.049 0.105 -0.052 -0.046 0.098 27 H 1 -0.3389 -0.0483 0.9396 0.2008 0.972 0.1224 0.9192 -0.2302 0.3197 -5.0E-4 -4.0E-4 8.0E-4 -0.243 -0.202 0.445 -0.087 -0.072 0.159 -0.081 -0.068 0.149 28 H 1 -0.3011 -0.0817 0.9501 0.3772 0.9048 0.1974 0.8758 -0.4178 0.2416 -5.0E-4 -4.0E-4 0.001 -0.286 -0.234 0.519 -0.102 -0.083 0.185 -0.095 -0.078 0.173 29 H 1 PT4887.300S 2024-09-20T21:36:32.000 -14.52842 -14.52509 -14.37006 -14.36510 -10.37414 -10.36366 -10.36256 -10.33164 -10.29159 -10.28976 -10.28287 -10.28166 -10.27933 -6.93404 -6.81099 -4.95369 -4.94254 -4.94175 -1.98767 -1.98493 -1.98418 -1.97471 -1.97470 -1.18021 -1.04426 -1.00973 -0.92022 -0.90375 -0.90174 -0.78963 -0.78794 -0.78388 -0.76141 -0.75229 -0.73403 -0.68887 -0.62987 -0.61367 -0.60647 -0.58455 -0.57121 -0.56860 -0.56017 -0.55026 -0.53966 -0.53096 -0.53028 -0.47866 -0.47697 -0.45963 -0.45256 -0.45049 -0.44317 -0.43684 -0.42399 -0.42358 -0.38036 -0.37127 -0.33047 -0.32477 -0.31751 -0.31406 -0.30151 -0.22978 0.03608 0.06194 0.06220 0.08531 0.10664 0.12329 0.12925 0.14301 0.14743 0.15146 0.15854 0.16233 0.16716 0.17084 0.17166 0.18066 0.18267 0.18557 0.18769 0.20852 0.21103 0.21160 0.21868 0.22440 0.22554 0.22863 0.23872 0.23947 0.24186 0.25078 0.25437 0.26352 0.26500 0.27267 0.28191 0.28984 0.29499 0.29871 0.30254 0.30764 0.31866 0.32967 0.33699 0.33763 0.34766 0.36677 0.36752 0.36962 0.37517 0.38419 0.39053 0.39769 0.40237 0.40447 0.41479 0.41829 0.42088 0.43324 0.43637 0.43887 0.44792 0.45554 0.46229 0.46385 0.46915 0.47786 0.47899 0.48450 0.48832 0.49482 0.50364 0.50667 0.51227 0.51775 0.52115 0.52294 0.52775 0.53082 0.53425 0.53825 0.54212 0.54427 0.54790 0.54975 0.56511 0.56878 0.57487 0.58253 0.58732 0.59339 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 NSF 2024-09-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-893.675151 S2=0.760233 S2-1=0. 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