Gaussian 16 GINC-IRENE3500 ZOUBRITL Me_Borole-TS1 init DZ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 168.94609999999994 0 1 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;20/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNHH0C3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4311;6.1376,-.6894,-1.077;5.7275,-.1718,-1.9447;7.2252,-.5835,-1.0846;5.8858,-1.7561,-1.1521;6.1453,-.6932,1.3547;5.9096,-1.7629,1.432;7.232,-.579,1.3542;5.7382,-.1808,2.2277;5.601,-.0867,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;3.6418,1.3197,-.0437;4.5789,2.6198,-.1885;4.9353,3.2664,-1.6116;4.3889,3.9218,.7276;4.9059,4.6004,-1.4587;5.1576,2.7848,-2.5583;4.5795,4.9919,-.0612;4.1438,4.0007,1.7818;5.0947,5.3358,-2.2367;4.5143,6.032,.2483; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Borole-TS1.log NProcShared=64 Mem=60GB Chk=Me_Borole-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Borole-TS1 init DZ The following ModRedundant input section has been read: B 19 22 F B 19 20 F B 18 20 F 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0848 1.3892 1.3919 1.0863 1.4003 1.3879 1.0843 1.3925 1.0855 1.4466 1.3992 1.0904 1.0928 1.0986 1.4624 1.0981 1.0927 1.0911 1.4606 1.6043 0.8501 1.4205 1.6092 1.6032 1.6033 1.343 1.0852 1.3431 1.0852 1.4876 1.0871 1.0871 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|Frozen|Frozen|Frozen|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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.9745 119.9347 120.0904 118.9567 121.8495 119.1936 119.4526 120.4403 120.1071 119.7314 120.0083 120.2598 121.4123 122.1791 116.4086 108.8315 108.6814 109.2731 108.7631 109.3306 111.9086 108.3811 108.7287 112.5178 108.8011 109.0798 109.2643 113.2063 114.2503 112.5946 93.6816 116.6952 120.6277 122.662 111.2303 97.5845 95.6913 122.3588 122.3898 101.8897 107.1405 129.8578 122.9989 107.1351 129.8614 123.0006 111.9081 125.9225 122.1692 111.9149 125.9161 122.1688 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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 0.2215 -179.9235 -179.5236 0.3314 -179.9603 0.0789 -0.2151 179.8241 -0.0586 -178.6828 179.796 1.1719 -0.1648 -179.9036 179.7961 0.0573 -179.5695 0.4499 0.1686 -179.8119 73.4785 -57.1853 -106.5399 122.7963 -0.333 178.2607 179.6855 -1.7207 50.7595 -177.7538 169.7747 -58.7386 -69.6623 61.8244 69.7839 -61.1791 -169.9112 59.1258 -51.0865 177.9505 18.9148 -110.2078 146.957 163.1915 -82.3663 51.3258 -15.3484 99.0938 -127.2141 -98.5011 82.1069 140.3786 -39.0134 -1.0158 179.5922 100.0178 -80.5858 -140.3665 39.0298 1.0121 -179.5915 0.6932 -179.4677 -179.8634 -0.0243 -0.684 179.4654 179.8685 0.0179 -0.0062 179.8509 -179.8523 0.0048 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 Berny optimization. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00375 0.00842 0.00863 0.00928 0.01118 0.01184 0.01366 0.01516 0.01798 0.01931 0.02118 0.02194 0.02209 0.02216 0.02223 0.02231 0.02240 0.02499 0.02735 0.03608 0.03653 0.07249 0.07336 0.07636 0.07647 0.09948 0.11111 0.14493 0.15816 0.15957 0.15959 0.15997 0.15998 0.16000 0.16000 0.16002 0.16010 0.16022 0.16033 0.16042 0.16103 0.16650 0.17414 0.19218 0.20178 0.21211 0.22007 0.22283 0.22611 0.22870 0.23516 0.24174 0.24836 0.32318 0.33841 0.33860 0.34358 0.34519 0.34529 0.34707 0.34912 0.35160 0.35186 0.35267 0.35357 0.35377 0.35409 0.35447 0.35558 0.36980 0.37149 0.39273 0.42366 0.43290 0.46153 0.47065 0.47884 0.48427 0.51983 0.56475 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.31875690e-07 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 R32 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 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 2.05203 2.62950 2.63429 2.05366 2.64548 2.62820 2.05138 2.63359 2.05303 2.73278 2.64900 2.06237 2.06658 2.07680 2.76790 2.07635 2.06630 2.06288 2.76161 3.03164 1.60641 2.68433 3.01816 3.03995 3.03279 2.54118 2.05368 2.54189 2.05226 2.80765 2.05642 2.05649 2.09376 2.09260 2.09680 2.08846 2.11908 2.07562 2.08966 2.10026 2.09326 2.08480 2.09706 2.10131 2.13195 2.12989 2.02133 1.90080 1.89824 1.90572 1.90161 1.90817 1.94873 1.88926 1.89975 1.96458 1.90076 1.90152 1.90704 1.97076 2.00569 1.96436 1.57962 2.04608 2.12977 2.10723 1.93018 1.81108 1.66980 2.10376 2.10618 1.77583 1.86812 2.27105 2.14212 1.86932 2.26069 2.15241 1.95411 2.19953 2.12954 1.95507 2.19801 2.13010 0.00769 3.14105 -3.12632 0.00705 -3.13854 0.00321 -0.00454 3.13722 -0.00131 3.12526 3.13212 -0.02450 -0.00356 -3.13891 3.13786 0.00252 -3.13803 0.00954 -0.00270 -3.13832 1.41251 -0.87308 -1.73471 2.26288 -0.00703 -3.13380 3.14018 0.01341 0.88966 -3.08742 2.96760 -1.00947 -1.21003 1.09608 1.24824 -1.04044 -2.93925 1.05526 -0.86449 3.13002 0.55810 -1.72143 2.75375 2.65385 -1.51545 0.73016 -0.50329 1.61059 -2.42698 -1.78786 1.41974 2.32417 -0.75142 -0.06154 -3.13713 1.89684 -1.28653 -2.32643 0.77338 0.05792 -3.12545 0.04519 -3.09311 3.12679 -0.01151 -0.03608 3.10293 -3.13911 -0.00010 -0.00626 3.13780 3.13219 -0.00694 -0.00000 -0.00003 -0.00005 -0.00000 0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00003 0.00025 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00182 0.00549 -0.00369 0.00018 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00005 -0.00000 -0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00029 -0.00005 0.00034 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00006 -0.00011 -0.00037 0.00048 0.00016 -0.00005 -0.00008 -0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -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 0.00003 -0.00000 0.00001 -0.00005 0.00001 -0.00004 -0.00006 -0.00000 -0.00005 0.00009 0.00009 -0.00006 -0.00007 -0.00000 -0.00001 -0.00007 -0.00006 0.00005 0.00006 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 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00003 0.00005 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 -0.00012 -0.00004 0.00015 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00013 0.00001 -0.00007 0.00006 -0.00008 0.00001 0.00010 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00003 -0.00019 0.00000 -0.00016 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 0.00015 0.00026 0.00018 0.00029 0.00006 0.00023 0.00004 0.00020 0.00006 -0.00006 0.00006 -0.00006 0.00007 -0.00006 -0.00011 -0.00001 -0.00009 0.00001 -0.00010 0.00000 -0.00068 -0.00062 -0.00066 0.00039 0.00032 0.00032 0.00022 0.00015 0.00015 0.00021 0.00008 0.00032 0.00019 0.00033 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1.60641 2.68433 3.01817 3.04002 3.03283 2.54115 2.05367 2.54186 2.05226 2.80765 2.05642 2.05648 2.09379 2.09257 2.09680 2.08851 2.11907 2.07559 2.08968 2.10023 2.09327 2.08479 2.09706 2.10132 2.13190 2.12988 2.02138 1.90079 1.89828 1.90568 1.90164 1.90812 1.94876 1.88926 1.89975 1.96459 1.90076 1.90152 1.90702 1.97072 2.00570 1.96444 1.57944 2.04610 2.12971 2.10728 1.93029 1.81093 1.66987 2.10375 2.10620 1.77577 1.86815 2.27100 2.14216 1.86937 2.26059 2.15246 1.95412 2.19952 2.12954 1.95506 2.19801 2.13011 0.00765 3.14111 -3.12629 0.00717 -3.13854 0.00324 -0.00460 3.13718 -0.00141 3.12535 3.13211 -0.02432 -0.00358 -3.13898 3.13783 0.00243 -3.13811 0.00957 -0.00272 -3.13823 1.41298 -0.87271 -1.73435 2.26315 -0.00700 -3.13396 3.14031 0.01335 0.88986 -3.08716 2.96775 -1.00927 -1.20987 1.09629 1.24804 -1.04067 -2.93943 1.05504 -0.86469 3.12978 0.55739 -1.72209 2.75315 2.65417 -1.51524 0.73029 -0.50276 1.61101 -2.42665 -1.78737 1.41996 2.32464 -0.75121 -0.06103 -3.13688 1.89626 -1.28692 -2.32681 0.77319 0.05749 -3.12569 0.04477 -3.09328 3.12661 -0.01144 -0.03586 3.10304 -3.13906 -0.00016 -0.00613 3.13803 3.13208 -0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.001356 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.914278e-08 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0859 1.3915 1.394 1.0868 1.3999 1.3908 1.0855 1.3936 1.0864 1.4461 1.4018 1.0914 1.0936 1.099 1.4647 1.0988 1.0934 1.0916 1.4614 1.6043 0.8501 1.4205 1.5971 1.6087 1.6049 1.3447 1.0868 1.3451 1.086 1.4857 1.0882 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-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 = -0.0018|-DE/DX = 0.0055|-DE/DX = -0.0037|-DE/DX = 0.0002|-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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.9634 119.8971 120.138 119.6598 121.4144 118.9242 119.7289 120.336 119.9351 119.4501 120.1526 120.3963 122.1519 122.0339 115.8134 108.9076 108.7609 109.1895 108.9545 109.3303 111.6541 108.2465 108.8475 112.5619 108.9053 108.949 109.2656 112.9163 114.9177 112.5493 90.5056 117.232 122.0268 120.7356 110.591 103.7674 95.6725 120.5363 120.6751 101.7475 107.0352 130.1218 122.7345 107.104 129.5279 123.3239 111.962 126.024 122.0138 112.0172 125.9366 122.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 0.4403 179.969 -179.1248 0.404 -179.8253 0.1842 -0.2599 179.7495 -0.0749 179.064 179.4572 -1.4039 -0.2042 -179.8462 179.7864 0.1444 -179.7957 0.5466 -0.1546 -179.8123 80.9309 -50.0239 -99.3914 129.6537 -0.4028 -179.5535 179.9191 0.7684 50.9735 -176.8963 170.0312 -57.8386 -69.3296 62.8006 71.5188 -59.6127 -168.4064 60.4621 -49.5318 179.3367 31.9765 -98.6305 157.7785 152.0544 -86.8291 41.835 -28.8364 92.2802 -139.0558 -102.4367 81.345 133.165 -43.0532 -3.526 -179.7442 108.6811 -73.7127 -133.2949 44.3113 3.3186 -179.0751 2.589 -177.2224 179.1517 -0.6597 -2.0672 177.7849 -179.8576 -0.0055 -0.3588 179.7824 179.4613 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;20/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNHH0C3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4312;6.1376,-.6894,-1.077;5.7275,-.1718,-1.9448;7.2252,-.5835,-1.0846;5.8858,-1.7561,-1.1521;6.1453,-.6932,1.3547;5.9096,-1.7629,1.432;7.232,-.579,1.3542;5.7382,-.1808,2.2277;5.601,-.0866,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;3.6418,1.3197,-.0437;4.5789,2.6198,-.1885;4.9353,3.2664,-1.6116;4.3889,3.9218,.7276;4.9059,4.6004,-1.4587;5.1576,2.7848,-2.5583;4.5795,4.9919,-.0612;4.1438,4.0007,1.7818;5.0947,5.3358,-2.2367;4.5143,6.032,.2483; 0.000000 1.084809 0.000000 2.147706 1.389226 0.000000 2.149671 1.391881 2.409606 0.000000 2.457165 2.138047 1.086293 3.386858 0.000000 3.385040 2.400737 2.770862 1.387948 3.857024 0.000000 2.482563 2.154590 3.394658 1.084288 4.282679 2.147530 0.000000 3.847698 2.762911 2.383131 2.404636 3.373476 1.392457 3.389297 0.000000 4.284906 3.386810 3.856342 2.147490 4.942521 1.085501 2.474735 2.154209 0.000000 6.025158 4.973041 4.550528 4.396441 5.410039 3.140850 5.160542 2.428648 3.124012 0.000000 5.790423 4.796521 4.273784 4.435783 5.021595 3.397390 5.249060 2.611303 3.612873 1.090408 0.000000 7.063079 6.000031 5.470766 5.448176 6.264935 4.153450 6.210658 3.355775 4.050919 1.092766 1.775490 0.000000 6.101462 5.091954 4.965021 4.257028 5.921465 3.005205 4.824545 2.798127 2.657895 1.098609 1.778578 1.781401 0.000000 6.060829 5.005215 4.664022 4.330867 5.564920 3.025847 5.047427 2.441646 2.892033 2.431696 3.366392 2.669836 2.735157 0.000000 6.154776 5.141038 5.089597 4.201360 6.085268 2.893306 4.711882 2.823284 2.378251 2.738525 3.737260 3.074863 2.584229 1.098077 0.000000 7.091267 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0.00198 0.07010 0.01489 -0.03197 0.02832 -0.00498 -0.00076 -0.00304 0.01573 -0.00894 0.00382 0.08927 0.02071 -0.04491 0.03814 -0.00841 -0.00224 -0.00517 0.04683 -0.06115 0.00923 -0.00306 0.00206 -0.00193 -0.00075 0.00624 0.00825 -0.00107 0.00081 0.00311 0.01418 -0.00084 0.00031 -0.00061 0.00046 0.00057 0.00085 -0.00041 0.00120 -0.00053 0.00227 0.00003 0.00080 -0.00110 0.00048 0.00163 0.00239 -0.00055 0.00047 0.00127 0.00476 0.09317 0.02137 -0.00335 -0.03445 0.00118 0.00591 0.00173 -0.00819 -0.01493 -0.01146 0.11592 0.02888 -0.00390 -0.04676 0.00149 0.02555 -0.00538 -0.01668 -0.09702 -0.04756 -0.00261 0.00217 -0.00051 -0.00217 -0.00611 0.00835 -0.00012 0.00345 -0.00085 -0.01406 -0.00150 0.00008 -0.00002 -0.00015 -0.00054 0.00102 0.00016 0.00003 -0.00104 -0.00249 -0.00177 0.00032 -0.00033 0.00044 -0.00198 0.00215 -0.00046 0.00174 -0.00059 -0.00310 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 H 1S 2S 3PX 3PY 3PZ 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53305 0.32794 0.00742 0.00195 0.00263 1.99655 0.67825 0.74436 0.75631 0.55858 0.49187 0.24832 0.17396 0.42979 0.00283 0.00236 0.00637 0.01320 0.01022 1.99656 0.67790 0.75404 0.74587 0.55542 0.52343 0.21462 0.26109 0.43164 0.00274 0.00555 0.00293 0.01165 0.01297 1.99651 0.67734 0.74934 0.74801 0.56439 0.50514 0.21193 0.23481 0.43154 0.00279 0.00513 0.00381 0.01041 0.01290 0.53197 0.33075 0.00260 0.00685 0.00259 1.99653 0.67655 0.75812 0.73879 0.57245 0.47888 0.18848 0.23079 0.43900 0.00277 0.00619 0.00306 0.01021 0.01205 0.53285 0.32597 0.00395 0.00540 0.00273 1.99663 0.67620 0.65725 0.77669 0.60814 0.41956 0.08839 0.15871 0.42389 0.00386 0.00624 0.00698 0.01960 0.01852 0.53081 0.33569 0.00275 0.00671 0.00279 1.99644 0.65774 0.71947 0.72317 0.64223 0.56484 0.32511 0.33574 0.20075 0.01096 0.00737 0.01161 0.01139 0.00288 0.52633 0.30701 0.00278 0.00400 0.00422 0.52850 0.31862 0.00695 0.00227 0.00157 0.52651 0.33295 0.00234 0.00650 0.00193 1.99635 0.65664 0.71964 0.69850 0.67036 0.56382 0.32866 0.28865 0.24757 0.01127 0.00698 0.00884 0.01372 0.00349 0.52729 0.33429 0.00231 0.00681 0.00177 0.52829 0.31724 0.00689 0.00214 0.00178 0.52714 0.30740 0.00285 0.00245 0.00554 1.99727 0.75150 0.78851 0.94786 0.76003 0.87511 0.39855 0.60675 0.36665 0.00962 0.00931 0.00849 0.00869 0.00495 0.53845 0.40280 0.00258 0.00700 0.00213 0.43621 0.36943 0.00165 0.02003 0.00097 1.99698 0.67675 0.76467 0.75806 0.53131 0.51650 0.13675 0.14361 0.37415 0.00262 0.00524 0.00493 0.01069 0.00890 1.99650 0.53872 0.40008 0.58650 0.54421 0.31929 0.15037 0.12745 0.20296 0.01259 0.01290 0.01461 0.01123 0.01418 1.99697 0.67067 0.55353 0.74978 0.72462 0.55813 0.41768 0.22027 0.27077 0.00567 0.00165 0.00856 0.00454 0.00605 1.99704 0.66651 0.55160 0.75682 0.71990 0.59226 0.42401 0.27946 0.24969 0.00798 0.00374 0.00794 0.00293 0.00400 1.99657 0.68055 0.56483 0.76085 0.70151 0.50761 0.42289 0.20705 0.25703 0.00747 0.00356 0.01489 0.00477 0.00609 0.53039 0.36696 0.00317 0.00381 0.00588 1.99657 0.68106 0.56091 0.74606 0.71822 0.50643 0.41915 0.23590 0.22071 0.01114 0.00565 0.00896 0.00704 0.00394 0.52944 0.36148 0.00320 0.00267 0.00683 0.53322 0.35207 0.00268 0.00393 0.00540 0.53302 0.35019 0.00264 0.00722 0.00215 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.127023 -0.112970 -0.196423 -0.154047 0.125252 -0.113869 0.129101 0.139335 0.121250 -0.209697 0.155666 0.142080 0.129777 -0.214494 0.127538 0.143659 0.154624 -0.533281 0.047053 0.171707 0.068837 0.068403 -0.188897 -0.263873 -0.135667 0.089787 -0.121734 0.096389 0.102702 0.104769 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.365821 -0.329035 -0.316499 -0.307403 -0.273615 0.046439 0.069218 0.071820 0.156868 0.174378 1.381027 1.355511 1.285228 1.306410 1.141545 1.207110 1.354369 1.360647 0.954334 1.254044 5.425773951957D+02 1.7932 -4.0443 0.6832 4.4765 -62.0297 -90.1696 -84.1428 -19.7256 2.9422 0.3082 16.7510 -11.3889 -5.3621 -19.7256 2.9422 0.3082 -892.7072 -358.4353 22.6648 -393.2896 -216.2729 23.4189 -345.7612 -111.1961 9.1002 0.3483 -9044.3838 -3153.9899 -467.4291 -2084.3760 256.1741 -1619.3516 180.3450 155.0333 203.2126 -2481.6737 -1717.0794 -604.6268 67.5250 48.0604 -491.6078 0 -546.2607347 8.708E-9 0.001135 12.4539654,-8.4674033,-3.986562,-14.6655373,2.1874319,0.2291463 C01 [X(C12H16B1N1)] 0.7054797 -1.5911625 0.2687947 0.000001653 -0.000005700 -0.000004205 0.000004765 0.000011990 -0.000008838 -0.000008730 -0.000000546 0.000012105 0.000007574 0.000001119 0.000000296 0.000004537 0.000001559 -0.000005568 0.000009562 0.000000280 -0.000001461 -0.000002422 0.000002174 -0.000006075 0.000026182 -0.000001454 -0.000011934 -0.000001961 0.000001727 0.000000984 -0.000009394 0.000004395 -0.000006695 0.000004784 0.000005135 0.000008797 -0.000005238 0.000001798 0.000006672 0.000001697 0.000005683 0.000002395 -0.000007687 -0.000000754 -0.000005701 -0.000002815 -0.000000865 0.000002179 -0.000003531 -0.000002781 0.000000292 -0.000000889 0.000000316 -0.000004010 0.000205771 0.001555840 0.000201447 -0.002719099 0.006218729 -0.000471975 -0.000693990 -0.007132442 -0.001407936 -0.000013486 -0.000009783 -0.000017673 0.003212142 -0.000679829 0.001725129 -0.000010494 0.000026830 -0.000020364 -0.000014614 0.000030448 -0.000029155 0.000012915 -0.000013881 0.000009582 -0.000002210 -0.000001489 0.000005900 0.000006814 -0.000003661 0.000016717 -0.000004276 -0.000012111 0.000004283 0.000002786 0.000000924 0.000002122 -0.000000346 -0.000003653 0.000002691 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;20/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNHH0C3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3374,.5338,.147;1.414,.3925,.1565;2.2601,1.4912,.0427;1.9454,-.8891,.292;1.8375,2.4883,-.0482;3.3248,-1.0657,.3076;1.2883,-1.7481,.3852;4.1591,.0437,.1828;3.7464,-2.0617,.4103;6.1442,-.4729,-1.1128;5.7398,.1811,-1.8873;7.233,-.3716,-1.0964;5.8861,-1.5126,-1.3578;6.1514,-.8571,1.2903;5.9503,-1.9322,1.185;7.2349,-.713,1.3221;5.7205,-.5082,2.2307;5.6005,-.0729,.1871;5.8732,2.3356,.5512;5.8045,1.5077,.3711;3.6523,1.3442,.0522;4.6369,2.5925,-.0994;5.0728,3.1175,-1.5562;4.337,3.9698,.668;4.9316,4.4548,-1.5516;5.3708,2.5611,-2.4409;4.4975,4.9631,-.2247;4.0215,4.1349,1.6939;5.1016,5.1192,-2.3965;4.3364,6.0228,-.0369; Gaussian 16 GINC-IRENE3500 ZOUBRITL Me_Borole-TS1 DZ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;20/E:(1,2)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNHH0C3B4C3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s19s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3374,.5338,.147;1.414,.3925,.1565;2.2601,1.4912,.0427;1.9454,-.8891,.292;1.8375,2.4883,-.0482;3.3248,-1.0657,.3076;1.2883,-1.7481,.3852;4.1591,.0437,.1828;3.7464,-2.0617,.4103;6.1442,-.4729,-1.1128;5.7398,.1811,-1.8873;7.233,-.3716,-1.0964;5.8861,-1.5126,-1.3578;6.1514,-.8571,1.2903;5.9503,-1.9322,1.185;7.2349,-.713,1.3221;5.7205,-.5082,2.2307;5.6005,-.0729,.1871;5.8732,2.3356,.5512;5.8045,1.5077,.3711;3.6523,1.3442,.0522;4.6369,2.5925,-.0994;5.0728,3.1175,-1.5562;4.337,3.9698,.668;4.9316,4.4548,-1.5516;5.3708,2.5611,-2.4409;4.4975,4.9631,-.2247;4.0215,4.1349,1.6939;5.1016,5.1192,-2.3965;4.3364,6.0228,-.0369; NProcShared=64 Mem=60GB OldChk=Me_Borole-TS1_init_DZ.chk Chk=Me_Borole-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_Borole-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole-TS1_DZ.chk" Charge = 0 Multiplicity = 1 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0859 1.3915 1.394 1.0868 1.3999 1.3908 1.0855 1.3936 1.0864 1.4461 1.4018 1.0914 1.0936 1.099 1.4647 1.0988 1.0934 1.0916 1.4614 1.6043 0.8501 1.4205 1.5971 1.6087 1.6049 1.3447 1.0868 1.3451 1.086 1.4857 1.0882 1.0882 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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 119.9634 119.8971 120.138 119.6598 121.4144 118.9242 119.7289 120.336 119.9351 119.4501 120.1526 120.3963 122.1519 122.0339 115.8134 108.9076 108.7609 109.1895 108.9545 109.3303 111.6541 108.2465 108.8475 112.5619 108.9053 108.949 109.2656 112.9163 114.9177 112.5493 90.5056 117.232 122.0268 120.7356 110.591 103.7674 95.6725 120.5363 120.6751 101.7475 107.0352 130.1218 122.7345 107.104 129.5279 123.3239 111.962 126.024 122.0138 112.0172 125.9366 122.046 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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 0.4403 179.969 -179.1248 0.404 -179.8253 0.1842 -0.2599 179.7495 -0.0749 179.064 179.4572 -1.4039 -0.2042 -179.8462 179.7864 0.1444 -179.7957 0.5466 -0.1546 -179.8123 80.9309 -50.0239 -99.3914 129.6537 -0.4028 -179.5535 179.9191 0.7684 50.9735 -176.8963 170.0312 -57.8386 -69.3296 62.8006 71.5188 -59.6127 -168.4064 60.4621 -49.5318 179.3367 31.9765 -98.6305 157.7785 152.0544 -86.8291 41.835 -28.8364 92.2802 -139.0558 -102.4367 81.345 133.165 -43.0532 -3.526 -179.7442 108.6811 -73.7127 -133.2949 44.3113 3.3186 -179.0751 2.589 -177.2224 179.1517 -0.6597 -2.0672 177.7849 -179.8576 -0.0055 -0.3588 179.7824 179.4613 -0.3975 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. saddle point Step number 63 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00768 0.00120 0.00234 0.00425 0.00574 0.00638 0.00805 0.01253 0.01260 0.01436 0.01504 0.01785 0.01813 0.02139 0.02263 0.02282 0.02381 0.02573 0.02775 0.02923 0.03116 0.03416 0.03581 0.04913 0.06044 0.06241 0.06264 0.06306 0.06324 0.08587 0.09037 0.09806 0.10810 0.11178 0.11499 0.11732 0.12330 0.12503 0.12749 0.13100 0.13691 0.15022 0.15902 0.16082 0.16944 0.17320 0.17541 0.17686 0.18784 0.19114 0.19458 0.19821 0.19891 0.20693 0.21610 0.22707 0.24975 0.26528 0.29888 0.32645 0.32883 0.33705 0.34410 0.34612 0.35094 0.35146 0.35986 0.36001 0.36111 0.36266 0.36456 0.36582 0.36621 0.36723 0.36821 0.36835 0.37946 0.42658 0.46123 0.48499 0.49550 0.52620 0.52755 0.58119 1.397301325e-08 -5.26315191e-08 Linear search 1 2 0.00042880 0.00000017 0.00000011 0.00000001 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 R32 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 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 2.05149 2.62975 2.62917 2.05421 2.64938 2.62969 2.05195 2.63806 2.05205 2.71526 2.66033 2.06109 2.06858 2.08473 2.75790 2.08380 2.06819 2.06433 2.75111 3.96722 1.46240 3.34686 2.98150 3.02292 3.02317 2.53808 2.04898 2.53832 2.05072 2.82166 2.05521 2.05527 2.09726 2.09934 2.08643 2.08105 2.12698 2.07512 2.09147 2.10030 2.09141 2.10257 2.08807 2.09251 2.11836 2.10457 2.06010 1.89732 1.88656 1.91632 1.89312 1.91396 1.95544 1.87689 1.89488 1.98317 1.89329 1.89924 1.91424 1.96355 2.00938 1.94656 1.45581 2.05403 2.06843 2.16065 1.83375 1.74884 1.52269 2.23381 2.14624 1.79276 1.85862 2.27933 2.14362 1.86033 2.26284 2.15849 1.95602 2.20014 2.12702 1.95314 2.20206 2.12798 0.01351 -3.13700 -3.10909 0.02359 -3.13525 0.00519 -0.01267 3.12778 -0.01175 -3.14018 3.12096 -0.00747 -0.00948 3.14120 3.13326 0.00075 -3.13999 0.02140 -0.00751 -3.12931 1.51298 -0.74333 -1.64792 2.37895 -0.01073 3.11694 -3.13317 -0.00550 0.81860 3.10698 2.90220 -1.09260 -1.27785 1.01053 1.27255 -0.99210 -2.92021 1.09833 -0.85165 -3.11629 0.98776 -1.35296 -3.14074 2.26884 -1.98468 0.58253 -0.85872 1.17094 -2.54503 -1.64037 1.56228 2.57633 -0.50420 -0.07905 3.12360 1.81869 -1.38144 -2.61098 0.47207 0.07615 -3.12398 0.05601 -3.08778 -3.14075 -0.00135 -0.04846 3.09160 -3.13590 0.00416 -0.00517 3.13788 3.13851 -0.00162 -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 0.00005 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 0.00002 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -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 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00041 0.00035 -0.00176 0.00008 0.00006 0.00007 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00009 -0.00003 0.00012 -0.00000 0.00001 -0.00001 0.00037 -0.00009 -0.00023 0.00013 -0.00016 -0.00007 0.00004 0.00002 -0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00031 -0.00002 0.00025 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00007 -0.00003 0.00005 0.00075 0.00070 0.00067 0.00062 -0.00009 -0.00037 -0.00001 -0.00030 -0.00037 -0.00026 -0.00034 -0.00023 -0.00033 -0.00022 -0.00005 -0.00012 -0.00008 -0.00015 -0.00006 -0.00013 -0.00102 -0.00131 -0.00121 -0.00014 0.00020 -0.00005 0.00015 0.00048 0.00024 0.00059 0.00043 0.00007 -0.00009 0.00031 0.00016 -0.00044 -0.00033 -0.00017 -0.00006 -0.00030 -0.00019 -0.00022 -0.00018 -0.00008 -0.00003 0.00019 0.00016 0.00008 0.00006 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00041 0.00035 -0.00176 0.00008 0.00006 0.00007 0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00009 -0.00003 0.00012 -0.00000 0.00001 -0.00001 0.00037 -0.00009 -0.00023 0.00013 -0.00016 -0.00007 0.00004 0.00002 -0.00005 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00031 -0.00002 0.00025 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00007 -0.00003 0.00005 0.00075 0.00070 0.00067 0.00062 -0.00009 -0.00037 -0.00001 -0.00030 -0.00037 -0.00026 -0.00034 -0.00023 -0.00033 -0.00022 -0.00005 -0.00012 -0.00008 -0.00015 -0.00006 -0.00013 -0.00102 -0.00131 -0.00121 -0.00014 0.00020 -0.00005 0.00015 0.00048 0.00024 0.00059 0.00043 0.00007 -0.00009 0.00031 0.00016 -0.00044 -0.00033 -0.00017 -0.00006 -0.00030 -0.00019 -0.00022 -0.00018 -0.00008 -0.00003 0.00019 0.00016 0.00008 0.00006 0.00003 0.00005 -0.00002 0.00001 2.05149 2.62975 2.62917 2.05421 2.64937 2.62970 2.05195 2.63806 2.05204 2.71524 2.66032 2.06107 2.06858 2.08472 2.75792 2.08380 2.06818 2.06433 2.75110 3.96681 1.46275 3.34510 2.98158 3.02298 3.02324 2.53809 2.04898 2.53832 2.05072 2.82161 2.05521 2.05527 2.09726 2.09934 2.08643 2.08106 2.12698 2.07511 2.09148 2.10030 2.09141 2.10256 2.08806 2.09253 2.11841 2.10457 2.06004 1.89733 1.88655 1.91634 1.89314 1.91398 1.95540 1.87688 1.89489 1.98315 1.89329 1.89924 1.91426 1.96357 2.00947 1.94653 1.45594 2.05402 2.06844 2.16064 1.83412 1.74875 1.52246 2.23394 2.14608 1.79270 1.85867 2.27934 2.14357 1.86038 2.26280 2.15849 1.95603 2.20013 2.12702 1.95314 2.20205 2.12800 0.01356 -3.13702 -3.10901 0.02360 -3.13525 0.00520 -0.01271 3.12774 -0.01171 -3.13986 3.12093 -0.00722 -0.00948 3.14122 3.13325 0.00076 -3.14001 0.02146 -0.00754 -3.12925 1.51373 -0.74264 -1.64725 2.37957 -0.01082 3.11657 -3.13318 -0.00580 0.81824 3.10673 2.90187 -1.09283 -1.27819 1.01031 1.27249 -0.99222 -2.92029 1.09818 -0.85171 -3.11642 0.98674 -1.35428 3.14124 2.26870 -1.98449 0.58248 -0.85857 1.17142 -2.54480 -1.63979 1.56271 2.57640 -0.50429 -0.07874 3.12376 1.81825 -1.38177 -2.61115 0.47201 0.07585 -3.12417 0.05579 -3.08796 -3.14082 -0.00139 -0.04827 3.09176 -3.13582 0.00422 -0.00515 3.13793 3.13850 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001609 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.932907e-08 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0856 1.3916 1.3913 1.087 1.402 1.3916 1.0858 1.396 1.0859 1.4369 1.4078 1.0907 1.0946 1.1032 1.4594 1.1027 1.0944 1.0924 1.4558 2.0994 0.7739 1.7711 1.5777 1.5997 1.5998 1.3431 1.0843 1.3432 1.0852 1.4932 1.0876 1.0876 -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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1642 120.2831 119.5437 119.2354 121.8669 118.8957 119.8325 120.3382 119.8292 120.4685 119.6377 119.8917 121.3729 120.5827 118.035 108.7082 108.0917 109.7973 108.468 109.6621 112.0386 107.5378 108.5688 113.6275 108.4775 108.8183 109.6778 112.5033 115.1287 111.5299 83.412 117.6871 118.5121 123.7962 105.0662 100.2009 87.2439 127.988 122.9705 102.7177 106.4914 130.5958 122.8203 106.5891 129.6514 123.6724 112.0717 126.059 121.8691 111.9066 126.1689 121.9245 -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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 0.7741 -179.7366 -178.138 1.3513 -179.6366 0.2976 -0.7258 179.2084 -0.6734 -179.919 178.8176 -0.428 -0.543 179.9775 179.5225 0.043 -179.9083 1.2259 -0.4302 -179.296 86.6877 -42.5898 -94.4186 136.304 -0.6147 178.5876 -179.5176 -0.3153 46.9024 178.0171 166.2839 -62.6014 -73.2156 57.8992 72.9115 -56.8431 -167.3158 62.9296 -48.7958 -178.5504 56.5945 -77.5191 180.049 129.9951 -113.7141 33.3765 -49.201 67.0898 -145.8196 -93.9865 89.5119 147.613 -28.8886 -4.5294 178.969 104.2034 -79.1506 -149.5982 27.0477 4.3633 -178.9908 3.2091 -176.917 -179.9515 -0.0776 -2.7765 177.1356 -179.6737 0.2384 -0.2964 179.7871 179.8236 -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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.085889 0.000000 2.150500 1.391469 0.000000 2.152076 1.394006 2.413968 0.000000 2.471604 2.147980 1.086751 3.396230 0.000000 3.392493 2.408398 2.782335 1.390783 3.869019 0.000000 2.483542 2.156444 3.399294 1.085542 4.293816 2.149295 0.000000 3.853156 2.767274 2.391816 2.404669 3.379172 1.393635 3.390162 0.000000 4.292699 3.395213 3.868739 2.152328 4.955426 1.086417 2.478202 2.157474 0.000000 6.026590 4.973446 4.503214 4.447117 5.333795 3.212102 5.239313 2.426150 3.254760 0.000000 5.783554 4.789075 4.189275 4.504745 4.892219 3.493426 5.357472 2.608281 3.779235 1.091360 0.000000 7.065066 6.001207 5.431107 5.491274 6.195856 4.210261 6.279291 3.355263 4.157225 1.093586 1.777775 0.000000 6.102458 5.091379 4.912423 4.317349 5.840637 3.087550 4.922708 2.788935 2.829423 1.098994 1.780550 1.784510 0.000000 6.086471 5.028948 4.713107 4.322981 5.620784 2.999805 5.026279 2.451058 2.830077 2.433657 3.368209 2.664962 2.740930 0.000000 6.217984 5.199984 5.161559 4.233728 6.162483 2.900640 4.733719 2.849060 2.339649 2.728935 3.734889 3.047222 2.577995 1.098755 0.000000 7.107092 6.038473 5.589565 5.391683 6.423177 4.054838 6.108287 3.366170 3.849579 2.678726 3.651659 2.442429 3.104867 1.093441 1.776295 0.000000 5.865664 4.864110 4.556219 4.260859 5.408324 3.122242 4.958656 2.633749 3.102264 3.370380 4.175340 3.657266 3.730065 1.091629 1.781536 1.777851 0.000000 5.298109 4.212390 3.691230 3.746563 4.557944 2.485662 4.630413 1.446125 2.728085 1.464709 2.094586 2.098030 2.130994 1.461383 2.138940 2.090225 2.092849 0.000000 5.835722 4.880189 3.745108 5.088581 4.082805 4.257002 6.142163 2.885604 4.886611 3.275631 3.256734 3.448550 4.295731 3.288961 4.315272 3.426721 3.306235 2.451089 0.000000 5.557777 4.535066 3.559634 4.543551 4.107884 3.574206 5.567518 2.210476 4.120376 2.497953 2.620041 2.779496 3.481077 2.560775 3.537823 2.807408 2.743868 1.604273 0.850076 0.000000 3.413862 2.434467 1.399929 2.821089 2.147664 2.445337 3.906630 1.401790 3.425894 3.296743 3.077747 4.133343 3.890901 3.553075 4.159145 4.321963 3.529112 2.412823 2.482830 2.181897 0.000000 4.773394 3.910629 2.623379 4.418064 2.801782 3.907612 5.503591 2.608514 4.765944 3.563070 3.198162 4.064429 4.471704 4.015636 4.883409 4.438088 4.027179 2.848697 1.420486 1.661842 1.597144 0.000000 5.656922 4.873006 3.621109 5.408278 3.624497 4.901791 6.462641 3.647870 5.696477 3.772934 3.029367 4.129332 4.705158 5.006371 5.812338 5.256579 5.282582 3.673710 2.386047 2.615628 2.783795 1.608671 0.000000 5.298581 4.647889 3.293573 5.428638 2.992505 5.148795 6.486098 3.959923 6.065770 5.116063 4.780359 5.508825 6.046488 5.194093 6.140293 5.545639 4.940517 4.262730 2.245905 2.881637 2.782423 1.604882 2.492940 0.000000 6.274242 5.638568 4.296634 6.393224 3.962361 6.042604 7.449871 4.802304 6.907777 5.093575 4.362393 5.366323 6.046341 6.146621 7.022813 6.345797 6.289617 4.895954 3.130401 3.625513 3.726206 2.379834 1.344733 2.348441 0.000000 6.011859 5.206335 4.121796 5.577275 4.267825 4.989278 6.574400 3.832612 5.668980 3.400975 2.471224 3.725016 4.246572 5.120092 5.802761 5.324841 5.600549 3.727851 3.042345 3.033983 3.263382 2.453986 1.086759 3.566247 2.137720 0.000000 6.088020 5.526677 4.138998 6.405371 3.637478 6.164772 7.464036 4.947814 7.093285 5.748911 5.213016 6.058189 6.719147 6.237472 7.186298 6.488771 6.120469 5.171801 3.065688 3.742121 3.726632 2.377977 2.347375 1.345110 1.485747 3.382872 0.000000 5.379022 4.813332 3.580175 5.613901 3.242808 5.427046 6.617637 4.363471 6.334064 5.797819 5.604522 6.197401 6.684592 5.442390 6.386575 5.828050 4.973237 4.740146 2.823477 3.439673 3.258763 2.444101 3.564228 1.086007 3.385861 4.625379 2.143309 0.000000 7.084689 6.515988 5.213987 7.299951 4.805201 6.980035 8.332994 5.770728 7.828092 5.831469 5.005165 6.031743 6.758342 7.100101 7.954204 7.238328 7.311743 5.820810 4.127089 4.604020 4.727299 3.446232 2.171122 3.361036 1.088210 2.572642 2.259614 4.343617 0.000000 6.793802 6.346552 4.985235 7.321201 4.328649 7.168578 8.358045 5.985764 8.118315 6.827875 6.286505 7.099412 7.805730 7.238086 8.208531 7.457868 7.050696 6.229457 4.037751 4.765372 4.729251 3.444015 3.360331 2.170666 2.259984 4.339721 1.088245 2.580546 2.640062 0.000000 0.9833975 0.5405975 0.4068086 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3023,.4447,.3597;1.3801,.3262,.3074;2.1978,1.4375,.1257;1.9549,-.9334,.4441;1.7452,2.4229,.0499;3.3381,-1.0735,.383;1.3298,-1.8076,.5993;4.1538,.0399,.1741;3.7833,-2.0581,.4905;6.0537,-.3981,-1.2395;5.5663,.2556,-1.9638;7.1355,-.2419,-1.2978;5.8358,-1.4426,-1.5197;6.1768,-.9658,1.0996;5.9943,-2.0358,.9051;7.2603,-.8121,1.1069;5.7857,-.7206,2.0897;5.5838,-.0826,.1057;5.7,2.5716,1.0895;5.8675,1.8923,.7588;3.593,1.325,.0475;4.4441,2.6376,-.1576;5.3263,3.0507,-1.4265;4.0205,4.0542,.4531;5.2644,4.3895,-1.5143;5.8486,2.4377,-2.1525;4.4875,4.9902,-.3895;3.4269,4.2793,1.3332;5.7136,5.0014,-2.2931;4.34,6.0642,-.3015; 0.000000 1.085604 0.000000 2.152514 1.391602 0.000000 2.153496 1.391297 2.404502 0.000000 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-0.00198 0.00215 -0.00046 0.00174 -0.00059 -0.00310 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 H 1S 2S 3PX 3PY 3PZ 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53305 0.32794 0.00742 0.00195 0.00263 1.99655 0.67825 0.74436 0.75631 0.55858 0.49187 0.24832 0.17396 0.42979 0.00283 0.00236 0.00637 0.01320 0.01022 1.99656 0.67790 0.75404 0.74587 0.55542 0.52343 0.21462 0.26109 0.43164 0.00274 0.00555 0.00293 0.01165 0.01297 1.99651 0.67734 0.74934 0.74801 0.56439 0.50514 0.21193 0.23481 0.43154 0.00279 0.00513 0.00381 0.01041 0.01290 0.53197 0.33075 0.00260 0.00685 0.00259 1.99653 0.67655 0.75812 0.73879 0.57245 0.47888 0.18848 0.23079 0.43900 0.00277 0.00619 0.00306 0.01021 0.01205 0.53285 0.32597 0.00395 0.00540 0.00273 1.99663 0.67620 0.65725 0.77669 0.60814 0.41956 0.08839 0.15871 0.42389 0.00386 0.00624 0.00698 0.01960 0.01852 0.53081 0.33569 0.00275 0.00671 0.00279 1.99644 0.65774 0.71947 0.72317 0.64223 0.56484 0.32511 0.33574 0.20075 0.01096 0.00737 0.01161 0.01139 0.00288 0.52633 0.30701 0.00278 0.00400 0.00422 0.52850 0.31862 0.00695 0.00227 0.00157 0.52651 0.33295 0.00234 0.00650 0.00193 1.99635 0.65664 0.71964 0.69850 0.67036 0.56382 0.32866 0.28865 0.24757 0.01127 0.00698 0.00884 0.01372 0.00349 0.52729 0.33429 0.00231 0.00681 0.00177 0.52829 0.31724 0.00689 0.00214 0.00178 0.52714 0.30740 0.00285 0.00245 0.00554 1.99727 0.75150 0.78851 0.94786 0.76003 0.87511 0.39855 0.60675 0.36665 0.00962 0.00931 0.00849 0.00869 0.00495 0.53845 0.40280 0.00258 0.00700 0.00213 0.43621 0.36943 0.00165 0.02003 0.00097 1.99698 0.67675 0.76467 0.75806 0.53131 0.51650 0.13675 0.14361 0.37415 0.00262 0.00524 0.00493 0.01069 0.00890 1.99650 0.53872 0.40008 0.58650 0.54421 0.31929 0.15037 0.12745 0.20296 0.01259 0.01290 0.01461 0.01123 0.01418 1.99697 0.67067 0.55353 0.74978 0.72462 0.55813 0.41768 0.22027 0.27077 0.00567 0.00165 0.00856 0.00454 0.00605 1.99704 0.66651 0.55160 0.75682 0.71990 0.59226 0.42401 0.27946 0.24969 0.00798 0.00374 0.00794 0.00293 0.00400 1.99657 0.68055 0.56483 0.76085 0.70151 0.50761 0.42289 0.20705 0.25703 0.00747 0.00356 0.01489 0.00477 0.00609 0.53039 0.36696 0.00317 0.00381 0.00588 1.99657 0.68106 0.56091 0.74606 0.71822 0.50643 0.41915 0.23590 0.22071 0.01114 0.00565 0.00896 0.00704 0.00394 0.52944 0.36148 0.00320 0.00267 0.00683 0.53322 0.35207 0.00268 0.00393 0.00540 0.53302 0.35019 0.00264 0.00722 0.00215 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.127023 -0.112970 -0.196423 -0.154047 0.125252 -0.113869 0.129101 0.139336 0.121250 -0.209697 0.155666 0.142080 0.129777 -0.214494 0.127538 0.143659 0.154624 -0.533282 0.047053 0.171707 0.068836 0.068403 -0.188897 -0.263873 -0.135666 0.089787 -0.121733 0.096389 0.102702 0.104769 -0.00000 1.7932 -4.0443 0.6832 4.4765 -62.0297 -90.1696 -84.1428 -19.7256 2.9422 0.3082 16.7510 -11.3889 -5.3621 -19.7256 2.9422 0.3082 -892.7070 -358.4353 22.6649 -393.2895 -216.2728 23.4189 -345.7612 -111.1961 9.1002 0.3482 -9044.3829 -3153.9897 -467.4291 -2084.3754 256.1738 -1619.3512 180.3449 155.0334 203.2127 -2481.6731 -1717.0795 -604.6269 67.5248 48.0602 -491.6079 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1543504469. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 7.24D-02 9.13D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 8.45D-03 2.02D-02. 87 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 1.61D-04 1.73D-03. 87 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 1.20D-06 1.21D-04. 87 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 6.08D-09 8.83D-06. 87 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 3.01D-11 6.16D-07. 82 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 1.38D-13 4.83D-08. 8 vectors produced by pass 7 Test12= 1.22D-14 1.08D-09 XBig12= 6.40D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 612 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 154.406 -4.034 203.562 -7.306 -12.813 118.633 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 1 6 6 6 1 6 1 6 1 6 1 1 1 6 1 1 1 7 1 1 6 5 6 6 6 1 6 1 1 1 0.000001651 -0.000005704 -0.000004207 0.000004734 0.000011973 -0.000008839 -0.000008713 -0.000000507 0.000012096 0.000007497 0.000001118 0.000000297 0.000004536 0.000001559 -0.000005568 0.000009666 0.000000303 -0.000001464 -0.000002427 0.000002166 -0.000006074 0.000026186 -0.000001471 -0.000011919 -0.000001962 0.000001711 0.000000989 -0.000009391 0.000004402 -0.000006733 0.000004797 0.000005116 0.000008826 -0.000005252 0.000001798 0.000006679 0.000001697 0.000005702 0.000002408 -0.000007666 -0.000000794 -0.000005678 -0.000002815 -0.000000857 0.000002179 -0.000003528 -0.000002779 0.000000291 -0.000000897 0.000000325 -0.000003996 0.000205729 0.001555858 0.000201379 -0.002719109 0.006218722 -0.000471977 -0.000693990 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4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53287 0.32812 0.00744 0.00192 0.00267 1.99654 0.67734 0.74274 0.75530 0.56548 0.49037 0.24797 0.17512 0.43124 0.00288 0.00245 0.00617 0.01307 0.01024 1.99658 0.67852 0.75427 0.74521 0.55088 0.52218 0.21215 0.26614 0.43140 0.00285 0.00589 0.00297 0.01133 0.01318 1.99653 0.67891 0.75201 0.74802 0.55857 0.50489 0.21146 0.23789 0.42415 0.00272 0.00544 0.00390 0.01050 0.01279 0.53232 0.33453 0.00273 0.00675 0.00259 1.99653 0.67616 0.75600 0.73839 0.57584 0.48431 0.18171 0.23316 0.44180 0.00286 0.00580 0.00300 0.01019 0.01193 0.53299 0.32504 0.00375 0.00554 0.00273 1.99665 0.67903 0.67500 0.76773 0.58780 0.42666 0.10417 0.16195 0.40200 0.00394 0.00707 0.00672 0.01886 0.02042 0.53102 0.33709 0.00293 0.00661 0.00277 1.99643 0.65827 0.72118 0.72010 0.64058 0.55797 0.33155 0.33654 0.19444 0.01155 0.00776 0.01251 0.01112 0.00293 0.52830 0.32104 0.00315 0.00414 0.00384 0.52970 0.32792 0.00682 0.00239 0.00157 0.52744 0.35479 0.00228 0.00650 0.00193 1.99635 0.65666 0.71391 0.68770 0.68423 0.55825 0.32592 0.27564 0.26893 0.01181 0.00648 0.00810 0.01549 0.00402 0.52847 0.35445 0.00227 0.00668 0.00191 0.52928 0.32568 0.00678 0.00211 0.00187 0.52831 0.31904 0.00271 0.00219 0.00592 1.99718 0.75354 0.78079 0.96504 0.75359 0.85100 0.38322 0.60585 0.35141 0.00964 0.00819 0.00856 0.00882 0.00492 0.52033 0.43114 0.00088 0.00570 0.00254 0.48637 0.42404 0.00142 0.00895 0.00174 1.99711 0.67375 0.75803 0.76100 0.55033 0.52468 0.11068 0.12006 0.39469 0.00256 0.00512 0.00400 0.01036 0.00902 1.99666 0.55797 0.36880 0.61828 0.42804 0.39383 0.16405 0.12926 0.15870 0.01036 0.01302 0.01314 0.01267 0.01328 1.99699 0.66988 0.60363 0.75091 0.68441 0.55536 0.38361 0.22267 0.29723 0.00338 0.00287 0.00784 0.00522 0.00681 1.99704 0.66509 0.59884 0.75909 0.68223 0.59053 0.38139 0.27399 0.29085 0.00561 0.00522 0.00685 0.00396 0.00446 1.99659 0.68327 0.58970 0.76558 0.66578 0.51305 0.37330 0.20552 0.29880 0.00544 0.00437 0.01303 0.00548 0.00857 0.52942 0.35537 0.00391 0.00420 0.00488 1.99658 0.68425 0.59006 0.75012 0.67824 0.50977 0.35238 0.24158 0.26853 0.00937 0.00540 0.00770 0.00921 0.00527 0.52811 0.34893 0.00419 0.00271 0.00581 0.53247 0.33808 0.00331 0.00363 0.00504 0.53234 0.33614 0.00241 0.00747 0.00210 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.126981 -0.116914 -0.193565 -0.147769 0.121082 -0.117669 0.129943 0.141997 0.119574 -0.202925 0.139526 0.131613 0.107051 -0.213494 0.106211 0.134278 0.141816 -0.481759 0.039412 0.077493 0.078586 0.121954 -0.190816 -0.265148 -0.128486 0.102218 -0.108450 0.110246 0.117478 0.119537 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.380169 -0.328089 -0.318255 -0.294464 -0.287951 0.011662 0.070146 0.072034 0.151321 0.165356 1.413303 1.311322 1.163093 1.479787 1.205008 1.112595 1.336903 1.366944 1.165894 1.012407 5.425727054783D+02 0.8846 -1.6867 0.2901 1.9266 -71.2564 -80.9474 -84.3805 -8.1141 -0.4013 -0.9488 7.6051 -2.0860 -5.5191 -8.1141 -0.4013 -0.9488 -964.2720 -308.1877 23.2714 -346.7993 -154.1130 1.9302 -346.2792 -107.5616 4.9885 -9.0633 -9604.7838 -2948.1396 -454.6584 -1745.5792 166.8587 -1371.6229 164.9468 203.1925 214.6081 -2240.5750 -1715.6547 -595.5308 6.7154 24.3755 -470.4392 0 -546.2577033 5.464E-9 9.517E-6 5.654184,-1.550884,-4.1033,-6.0326285,-0.2983539,-0.7054413 C01 [X(C12H16B1N1)] 0.3480299 -0.6636099 0.1141527 -0.000000479 0.000001358 -0.000002494 -0.000000728 0.000001371 -0.000001785 -0.000000286 0.000000492 -0.000003781 -0.000000785 0.000000444 -0.000001563 0.000000511 0.000001335 -0.000000993 -0.000001147 0.000001036 0.000001070 -0.000001351 0.000000938 -0.000002235 -0.000002960 -0.000000754 0.000000559 -0.000001565 0.000000051 -0.000001081 0.000000427 -0.000005131 -0.000001216 0.000002030 0.000001460 0.000000252 0.000000418 -0.000001983 0.000001681 -0.000001116 0.000000219 -0.000001637 0.000003310 0.000005877 0.000001157 -0.000003997 0.000000091 0.000000331 -0.000001176 -0.000002869 0.000000323 0.000000039 0.000000485 0.000000626 -0.000005347 -0.000005567 -0.000013780 -0.000006979 0.000058484 0.000009040 0.000006824 -0.000049738 0.000007306 0.000013094 -0.000006440 0.000011020 -0.000020683 0.000005273 -0.000018316 0.000011925 -0.000001295 0.000007197 0.000006663 -0.000002651 0.000008767 0.000006119 -0.000001699 0.000000333 -0.000004660 -0.000000317 -0.000002728 0.000002725 -0.000000711 0.000003172 -0.000005611 -0.000000178 -0.000004023 0.000002735 0.000000365 0.000001529 0.000002048 0.000000051 0.000001271 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3023,.4447,.3597;1.3801,.3262,.3074;2.1978,1.4375,.1257;1.9549,-.9334,.4441;1.7452,2.4229,.0499;3.3381,-1.0735,.383;1.3298,-1.8076,.5993;4.1538,.0399,.1741;3.7833,-2.0581,.4905;6.0537,-.3981,-1.2395;5.5663,.2556,-1.9638;7.1355,-.2419,-1.2978;5.8358,-1.4426,-1.5197;6.1768,-.9658,1.0996;5.9943,-2.0358,.9051;7.2603,-.8121,1.1069;5.7857,-.7206,2.0897;5.5838,-.0826,.1057;5.7,2.5716,1.0895;5.8675,1.8923,.7588;3.593,1.325,.0475;4.4441,2.6376,-.1576;5.3263,3.0507,-1.4265;4.0205,4.0542,.4531;5.2644,4.3895,-1.5143;5.8486,2.4377,-2.1525;4.4875,4.9902,-.3895;3.4269,4.2793,1.3332;5.7136,5.0014,-2.2931;4.34,6.0642,-.3015; Gaussian 16 GINC-IRENE3500 ZOUBRITL Me_Borole-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3023,.4447,.3597;1.3801,.3262,.3074;2.1978,1.4375,.1257;1.9549,-.9334,.4441;1.7452,2.4229,.0499;3.3381,-1.0735,.383;1.3298,-1.8076,.5993;4.1538,.0399,.1741;3.7833,-2.0581,.4905;6.0537,-.3981,-1.2395;5.5663,.2556,-1.9638;7.1355,-.2419,-1.2978;5.8358,-1.4426,-1.5197;6.1768,-.9658,1.0996;5.9943,-2.0358,.9051;7.2603,-.8121,1.1069;5.7857,-.7206,2.0897;5.5838,-.0826,.1057;5.7,2.5716,1.0895;5.8675,1.8923,.7588;3.593,1.325,.0475;4.4441,2.6376,-.1576;5.3263,3.0507,-1.4265;4.0205,4.0542,.4531;5.2644,4.3895,-1.5143;5.8486,2.4377,-2.1525;4.4875,4.9902,-.3895;3.4269,4.2793,1.3332;5.7136,5.0014,-2.2931;4.34,6.0642,-.3015; Me_Borole-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0856 1.3916 1.3913 1.087 1.402 1.3916 1.0858 1.396 1.0859 1.4369 1.4078 1.0907 1.0946 1.1032 1.4594 1.1027 1.0944 1.0924 1.4558 2.0994 0.7739 1.7711 1.5777 1.5997 1.5998 1.3431 1.0843 1.3432 1.0852 1.4932 1.0876 1.0876 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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1642 120.2831 119.5437 119.2354 121.8669 118.8957 119.8325 120.3382 119.8292 120.4685 119.6377 119.8917 121.3729 120.5827 118.035 108.7082 108.0917 109.7973 108.468 109.6621 112.0386 107.5378 108.5688 113.6275 108.4775 108.8183 109.6778 112.5033 115.1287 111.5299 83.412 117.6871 118.5121 123.7962 105.0662 100.2009 87.2439 127.988 122.9705 102.7177 106.4914 130.5958 122.8203 106.5891 129.6514 123.6724 112.0717 126.059 121.8691 111.9066 126.1689 121.9245 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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 0.7741 -179.7366 -178.138 1.3513 -179.6366 0.2976 -0.7258 179.2084 -0.6734 -179.919 178.8176 -0.428 -0.543 179.9775 179.5225 0.043 -179.9083 1.2259 -0.4302 -179.296 86.6877 -42.5898 -94.4186 136.304 -0.6147 178.5876 -179.5176 -0.3153 46.9024 178.0171 166.2839 -62.6014 -73.2156 57.8992 72.9115 -56.8431 -167.3158 62.9296 -48.7958 -178.5504 56.5945 -77.5191 -179.951 129.9951 -113.7141 33.3765 -49.201 67.0898 -145.8196 -93.9865 89.5119 147.613 -28.8886 -4.5294 178.969 104.2034 -79.1506 -149.5982 27.0477 4.3633 -178.9908 3.2091 -176.917 -179.9515 -0.0776 -2.7765 177.1356 -179.6737 0.2384 -0.2964 179.7871 179.8236 -0.0929 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. saddle point 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. -0.00758 0.00129 0.00269 0.00418 0.00542 0.00641 0.00733 0.00829 0.01143 0.01404 0.01487 0.01778 0.01815 0.02015 0.02133 0.02257 0.02298 0.02563 0.02610 0.02777 0.02818 0.02908 0.03316 0.03491 0.03955 0.05502 0.06281 0.06327 0.06354 0.06369 0.08305 0.09048 0.09352 0.10923 0.11215 0.11443 0.11903 0.12126 0.12437 0.12832 0.13010 0.13589 0.15761 0.15931 0.16733 0.17304 0.17558 0.17928 0.18751 0.18998 0.19338 0.19702 0.19924 0.21427 0.21858 0.23193 0.25605 0.28081 0.30052 0.31694 0.31738 0.32176 0.34129 0.34214 0.34733 0.35320 0.35704 0.36209 0.36233 0.36343 0.36541 0.36718 0.36821 0.37015 0.37169 0.37569 0.38391 0.41921 0.45208 0.48088 0.48657 0.52288 0.52610 0.58817 R22 R20 D48 D45 D53 1 -0.82507 -0.31015 0.21854 0.21746 -0.14975 D59 D58 D52 A36 A35 Angle between quadratic step and forces= 71.82 degrees. 1 2 0.00052047 0.00000020 0.00000015 0.00000001 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 R32 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 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 2.05149 2.62975 2.62917 2.05421 2.64938 2.62969 2.05195 2.63806 2.05205 2.71526 2.66033 2.06109 2.06858 2.08473 2.75790 2.08380 2.06819 2.06433 2.75111 3.96722 1.46240 3.34686 2.98150 3.02292 3.02317 2.53808 2.04898 2.53832 2.05072 2.82166 2.05521 2.05527 2.09726 2.09934 2.08643 2.08105 2.12698 2.07512 2.09147 2.10030 2.09141 2.10257 2.08807 2.09251 2.11836 2.10457 2.06010 1.89732 1.88656 1.91632 1.89312 1.91396 1.95544 1.87689 1.89488 1.98317 1.89329 1.89924 1.91424 1.96355 2.00938 1.94656 1.45581 2.05403 2.06843 2.16065 1.83375 1.74884 1.52269 2.23381 2.14624 1.79276 1.85862 2.27933 2.14362 1.86033 2.26284 2.15849 1.95602 2.20014 2.12702 1.95314 2.20206 2.12798 0.01351 -3.13700 -3.10909 0.02359 -3.13525 0.00519 -0.01267 3.12778 -0.01175 -3.14018 3.12096 -0.00747 -0.00948 3.14120 3.13326 0.00075 -3.13999 0.02140 -0.00751 -3.12931 1.51298 -0.74333 -1.64792 2.37895 -0.01073 3.11694 -3.13317 -0.00550 0.81860 3.10698 2.90220 -1.09260 -1.27785 1.01053 1.27255 -0.99210 -2.92021 1.09833 -0.85165 -3.11629 0.98776 -1.35296 -3.14074 2.26884 -1.98468 0.58253 -0.85872 1.17094 -2.54503 -1.64037 1.56228 2.57633 -0.50420 -0.07905 3.12360 1.81869 -1.38144 -2.61098 0.47207 0.07615 -3.12398 0.05601 -3.08778 -3.14075 -0.00135 -0.04846 3.09160 -3.13590 0.00416 -0.00517 3.13788 3.13851 -0.00162 -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 0.00005 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 0.00002 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -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 0.00000 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 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00004 0.00002 0.00023 0.00001 0.00012 -0.00012 0.00040 -0.00011 -0.00035 0.00000 0.00001 -0.00005 0.00005 -0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00007 0.00002 0.00005 -0.00000 0.00002 0.00004 0.00001 0.00003 0.00010 0.00000 0.00008 -0.00002 -0.00060 -0.00055 -0.00051 -0.00045 -0.00004 0.00001 -0.00014 -0.00008 0.00061 0.00052 0.00058 0.00049 0.00059 0.00050 -0.00052 -0.00043 -0.00050 -0.00041 -0.00051 -0.00041 -0.00094 -0.00109 -0.00098 -0.00025 -0.00001 -0.00010 -0.00030 -0.00006 -0.00015 0.00075 0.00061 0.00029 0.00015 0.00035 0.00022 -0.00053 -0.00043 -0.00028 -0.00018 -0.00034 -0.00024 -0.00025 -0.00022 -0.00013 -0.00010 0.00022 0.00018 0.00012 0.00009 0.00002 0.00005 -0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00015 0.00029 -0.00228 0.00006 0.00004 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00004 0.00002 0.00023 0.00001 0.00012 -0.00012 0.00040 -0.00011 -0.00035 0.00000 0.00001 -0.00005 0.00005 -0.00005 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00000 0.00001 0.00007 0.00002 0.00005 -0.00000 0.00002 0.00004 0.00001 0.00003 0.00010 0.00000 0.00008 -0.00002 -0.00060 -0.00055 -0.00051 -0.00045 -0.00004 0.00001 -0.00014 -0.00008 0.00061 0.00052 0.00058 0.00049 0.00059 0.00050 -0.00052 -0.00043 -0.00050 -0.00041 -0.00051 -0.00041 -0.00094 -0.00109 -0.00098 -0.00025 -0.00001 -0.00010 -0.00030 -0.00006 -0.00015 0.00075 0.00061 0.00029 0.00015 0.00035 0.00022 -0.00053 -0.00043 -0.00028 -0.00018 -0.00034 -0.00024 -0.00025 -0.00022 -0.00013 -0.00010 0.00022 0.00018 0.00012 0.00009 0.00002 0.00005 -0.00000 0.00003 2.05149 2.62975 2.62918 2.05421 2.64937 2.62970 2.05195 2.63806 2.05205 2.71531 2.66028 2.06110 2.06857 2.08473 2.75790 2.08380 2.06818 2.06433 2.75112 3.96707 1.46268 3.34458 2.98156 3.02296 3.02324 2.53808 2.04899 2.53833 2.05072 2.82161 2.05521 2.05527 2.09726 2.09933 2.08644 2.08107 2.12696 2.07513 2.09147 2.10030 2.09142 2.10254 2.08808 2.09252 2.11840 2.10460 2.06003 1.89731 1.88657 1.91631 1.89313 1.91394 1.95547 1.87690 1.89487 1.98318 1.89329 1.89924 1.91423 1.96349 2.00933 1.94659 1.45604 2.05403 2.06854 2.16053 1.83415 1.74872 1.52235 2.23382 2.14625 1.79271 1.85867 2.27928 2.14363 1.86036 2.26283 2.15848 1.95602 2.20015 2.12702 1.95315 2.20204 2.12799 0.01351 -3.13702 -3.10912 0.02354 -3.13527 0.00518 -0.01267 3.12779 -0.01169 -3.14016 3.12100 -0.00747 -0.00946 3.14124 3.13326 0.00078 -3.13990 0.02140 -0.00743 -3.12932 1.51238 -0.74388 -1.64843 2.37850 -0.01077 3.11695 -3.13331 -0.00559 0.81921 3.10751 2.90278 -1.09211 -1.27726 1.01103 1.27202 -0.99252 -2.92072 1.09792 -0.85215 -3.11670 0.98682 -1.35405 3.14147 2.26859 -1.98469 0.58243 -0.85902 1.17088 -2.54518 -1.63963 1.56289 2.57662 -0.50405 -0.07870 3.12382 1.81816 -1.38187 -2.61126 0.47189 0.07581 -3.12422 0.05576 -3.08801 -3.14087 -0.00146 -0.04824 3.09178 -3.13577 0.00425 -0.00515 3.13793 3.13851 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.002512 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.455217e-08 0.000000 1.085604 0.000000 2.152514 1.391602 0.000000 2.153496 1.391297 2.404502 0.000000 2.468060 2.143792 1.087040 3.385919 0.000000 3.394343 2.408001 2.769784 1.391575 3.856604 0.000000 2.487205 2.154279 3.392412 1.085845 4.286245 2.149132 0.000000 3.877174 2.791588 2.404488 2.419793 3.390506 1.396003 3.401338 0.000000 4.289387 3.390244 3.855665 2.147132 4.942429 1.085896 2.468683 2.153821 0.000000 6.028807 4.975901 4.483436 4.463279 5.308884 3.234681 5.261427 2.408240 3.301897 0.000000 5.757118 4.763115 4.136387 4.500419 4.832545 3.498436 5.364137 2.571428 3.815154 1.090680 0.000000 7.064874 6.002022 5.406320 5.509206 6.162298 4.235270 6.305307 3.337170 4.211123 1.094645 1.775871 0.000000 6.141218 5.130338 4.923206 4.379191 5.842944 3.161548 4.992738 2.810023 2.938064 1.103192 1.775926 1.783355 0.000000 6.086593 5.030379 4.749410 4.272567 5.676649 2.929735 4.944891 2.441426 2.700473 2.410135 3.353973 2.681569 2.684128 0.000000 6.232889 5.217899 5.204277 4.212374 6.218204 2.872962 4.680031 2.868846 2.249574 2.699009 3.696521 3.061572 2.501342 1.102700 0.000000 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3.997801 4.567486 4.810353 3.431200 3.364424 2.170589 2.264927 4.342053 1.087602 2.586891 2.642497 0.000000 0.9850225 0.5414760 0.3944231 1 -546.257703261 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1543504476. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.22D-14 1.08D-09 XBig12= 9.03D+01 2.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.22D-14 1.08D-09 XBig12= 7.20D+00 3.39D-01. 90 vectors produced by pass 2 Test12= 1.22D-14 1.08D-09 XBig12= 1.53D-01 9.16D-02. 90 vectors produced by pass 3 Test12= 1.22D-14 1.08D-09 XBig12= 1.38D-03 3.92D-03. 90 vectors produced by pass 4 Test12= 1.22D-14 1.08D-09 XBig12= 6.88D-06 2.43D-04. 90 vectors produced by pass 5 Test12= 1.22D-14 1.08D-09 XBig12= 2.72D-08 1.50D-05. 79 vectors produced by pass 6 Test12= 1.22D-14 1.08D-09 XBig12= 1.26D-10 8.68D-07. 9 vectors produced by pass 7 Test12= 1.22D-14 1.08D-09 XBig12= 5.08D-13 8.16D-08. 3 vectors produced by pass 8 Test12= 1.22D-14 1.08D-09 XBig12= 1.98D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 631 with 93 vectors. Isotropic polarizability for W= 0.000000 161.64 Bohr**3. 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-0.01745 -0.00494 -0.00582 -0.17498 -0.00088 0.00030 0.00117 -0.00068 0.00537 -0.00698 0.00360 0.00058 -0.01158 0.00406 -0.00156 -0.00003 0.00004 -0.00008 0.00039 -0.00066 -0.00007 0.00024 -0.00181 -0.00078 -0.00187 0.00031 -0.00012 -0.00096 0.00335 -0.00408 0.00325 -0.00007 -0.00709 0.00203 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 H 1S 2S 3PX 3PY 3PZ 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 0.53287 0.32812 0.00744 0.00192 0.00267 1.99654 0.67734 0.74274 0.75530 0.56548 0.49037 0.24797 0.17512 0.43124 0.00288 0.00245 0.00617 0.01307 0.01024 1.99658 0.67852 0.75427 0.74521 0.55088 0.52218 0.21215 0.26614 0.43140 0.00285 0.00589 0.00297 0.01133 0.01318 1.99653 0.67891 0.75201 0.74802 0.55857 0.50489 0.21146 0.23789 0.42415 0.00272 0.00544 0.00390 0.01050 0.01279 0.53232 0.33453 0.00273 0.00675 0.00259 1.99653 0.67616 0.75600 0.73839 0.57584 0.48431 0.18171 0.23316 0.44180 0.00286 0.00580 0.00300 0.01019 0.01193 0.53299 0.32504 0.00375 0.00554 0.00273 1.99665 0.67903 0.67500 0.76773 0.58780 0.42666 0.10417 0.16195 0.40200 0.00394 0.00707 0.00672 0.01886 0.02042 0.53102 0.33709 0.00293 0.00661 0.00277 1.99643 0.65827 0.72118 0.72010 0.64058 0.55797 0.33155 0.33654 0.19444 0.01155 0.00776 0.01251 0.01112 0.00293 0.52830 0.32104 0.00315 0.00414 0.00384 0.52970 0.32792 0.00682 0.00239 0.00157 0.52744 0.35479 0.00228 0.00650 0.00193 1.99635 0.65666 0.71391 0.68770 0.68423 0.55825 0.32592 0.27564 0.26893 0.01181 0.00648 0.00810 0.01549 0.00402 0.52847 0.35445 0.00227 0.00668 0.00191 0.52928 0.32568 0.00678 0.00211 0.00187 0.52831 0.31904 0.00271 0.00219 0.00592 1.99718 0.75354 0.78079 0.96504 0.75359 0.85100 0.38322 0.60585 0.35141 0.00964 0.00819 0.00856 0.00882 0.00492 0.52033 0.43114 0.00088 0.00570 0.00254 0.48637 0.42404 0.00142 0.00895 0.00174 1.99711 0.67375 0.75803 0.76100 0.55033 0.52468 0.11068 0.12006 0.39469 0.00256 0.00512 0.00400 0.01036 0.00902 1.99666 0.55797 0.36880 0.61828 0.42804 0.39383 0.16405 0.12926 0.15870 0.01036 0.01302 0.01314 0.01267 0.01328 1.99699 0.66988 0.60363 0.75091 0.68441 0.55536 0.38361 0.22267 0.29723 0.00338 0.00287 0.00784 0.00522 0.00681 1.99704 0.66509 0.59884 0.75909 0.68223 0.59053 0.38139 0.27399 0.29085 0.00561 0.00522 0.00685 0.00396 0.00446 1.99659 0.68327 0.58970 0.76558 0.66578 0.51305 0.37330 0.20552 0.29880 0.00544 0.00437 0.01303 0.00548 0.00857 0.52942 0.35537 0.00391 0.00420 0.00488 1.99658 0.68425 0.59006 0.75012 0.67824 0.50977 0.35238 0.24158 0.26853 0.00937 0.00540 0.00770 0.00921 0.00527 0.52811 0.34893 0.00419 0.00271 0.00581 0.53247 0.33808 0.00331 0.00363 0.00504 0.53234 0.33614 0.00241 0.00747 0.00210 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.126981 -0.116915 -0.193565 -0.147769 0.121082 -0.117669 0.129943 0.141996 0.119574 -0.202925 0.139526 0.131613 0.107051 -0.213494 0.106211 0.134278 0.141816 -0.481760 0.039412 0.077493 0.078587 0.121954 -0.190817 -0.265148 -0.128486 0.102218 -0.108450 0.110246 0.117478 0.119537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 6 8 10 14 18 21 22 23 24 25 27 C C C C C C C N C B C C C C 0.010066 -0.072483 -0.017826 0.001905 0.141996 0.175265 0.168812 -0.481760 0.078587 0.238859 -0.088598 -0.154902 -0.011008 0.011086 -0.00000 166.944 3.616 209.557 -20.042 -17.677 108.422 161.823 -0.330 195.258 -15.846 -13.870 114.052 -345.0010 -8.7110 -3.3125 -0.0004 0.0006 0.0006 3.6771 49.8728 59.3336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -344.9978 49.8480 59.2374 82.1491 112.6437 135.7231 170.3819 232.5071 259.1564 272.1513 287.5175 329.0860 343.0648 369.6968 385.2382 440.9587 490.8974 518.0155 539.7347 565.8263 584.1397 615.5355 649.7187 666.5185 731.0956 748.9559 763.8567 768.6112 785.8025 797.8524 811.9898 909.3908 932.8716 983.0230 986.8441 993.7171 1007.5783 1010.4016 1015.5616 1017.7027 1052.4682 1083.0721 1088.7657 1109.2786 1125.7283 1131.1825 1144.9652 1190.9451 1196.9244 1203.4539 1253.0636 1267.6455 1310.0919 1332.5830 1339.0508 1360.2988 1397.9972 1458.5591 1482.9126 1493.7910 1497.7897 1509.6399 1519.4879 1535.3213 1545.6499 1620.9275 1653.6800 1672.1156 1684.5450 2989.8758 2994.4218 3102.2060 3105.4903 3160.7619 3179.9689 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AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3023,.4447,.3597;1.3801,.3262,.3074;2.1978,1.4375,.1257;1.9549,-.9334,.4441;1.7452,2.4229,.0499;3.3381,-1.0735,.383;1.3298,-1.8076,.5993;4.1538,.0399,.1741;3.7833,-2.0581,.4905;6.0537,-.3981,-1.2395;5.5663,.2556,-1.9638;7.1355,-.2419,-1.2978;5.8358,-1.4426,-1.5197;6.1768,-.9658,1.0996;5.9943,-2.0358,.9051;7.2603,-.8121,1.1069;5.7857,-.7206,2.0897;5.5838,-.0826,.1057;5.7,2.5716,1.0895;5.8675,1.8923,.7588;3.593,1.325,.0475;4.4441,2.6376,-.1576;5.3263,3.0507,-1.4265;4.0205,4.0542,.4531;5.2644,4.3895,-1.5143;5.8486,2.4377,-2.1525;4.4875,4.9902,-.3895;3.4269,4.2793,1.3332;5.7136,5.0014,-2.2931;4.34,6.0642,-.3015; Gaussian 16 GINC-IRENE3500 ZOUBRITL Me_Borole-TS1 ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3023,.4447,.3597;1.3801,.3262,.3074;2.1978,1.4375,.1257;1.9549,-.9334,.4441;1.7452,2.4229,.0499;3.3381,-1.0735,.383;1.3298,-1.8076,.5993;4.1538,.0399,.1741;3.7833,-2.0581,.4905;6.0537,-.3981,-1.2395;5.5663,.2556,-1.9638;7.1355,-.2419,-1.2978;5.8358,-1.4426,-1.5197;6.1768,-.9658,1.0996;5.9943,-2.0358,.9051;7.2603,-.8121,1.1069;5.7857,-.7206,2.0897;5.5838,-.0826,.1057;5.7,2.5716,1.0895;5.8675,1.8923,.7588;3.593,1.325,.0475;4.4441,2.6376,-.1576;5.3263,3.0507,-1.4265;4.0205,4.0542,.4531;5.2644,4.3895,-1.5143;5.8486,2.4377,-2.1525;4.4875,4.9902,-.3895;3.4269,4.2793,1.3332;5.7136,5.0014,-2.2931;4.34,6.0642,-.3015; NProcShared=64 Mem=60GB OldChk=Me_Borole-TS1_DZ.chk Chk=Me_Borole-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_Borole-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 5 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00720 0.00131 0.00291 0.00422 0.00541 0.00642 0.00733 0.00909 0.01144 0.01404 0.01487 0.01778 0.01815 0.02018 0.02135 0.02256 0.02298 0.02563 0.02613 0.02781 0.02821 0.02908 0.03315 0.03491 0.03974 0.05510 0.06281 0.06327 0.06354 0.06369 0.08307 0.09047 0.09352 0.10922 0.11215 0.11443 0.11903 0.12126 0.12437 0.12832 0.13010 0.13589 0.15761 0.15931 0.16733 0.17303 0.17558 0.17929 0.18751 0.18999 0.19339 0.19702 0.19925 0.21428 0.21858 0.23195 0.25607 0.28086 0.30052 0.31696 0.31740 0.32180 0.34129 0.34214 0.34734 0.35322 0.35704 0.36209 0.36234 0.36343 0.36541 0.36718 0.36821 0.37016 0.37169 0.37570 0.38392 0.41927 0.45209 0.48091 0.48657 0.52289 0.52610 0.58820 4.556368137e-09 -1.10114068e-08 Linear search 1 2 0.00021481 0.00000004 0.00000002 0.00000000 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 R32 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 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 2.04911 2.62578 2.62510 2.05173 2.64691 2.62577 2.04963 2.63455 2.04941 2.71253 2.65655 2.05908 2.06643 2.08364 2.75693 2.08216 2.06595 2.06268 2.74996 4.11011 1.46217 3.39053 2.97907 3.02145 3.02250 2.53430 2.04637 2.53412 2.04895 2.82055 2.05276 2.05285 2.09745 2.09956 2.08602 2.07941 2.12673 2.07702 2.09137 2.10024 2.09158 2.10438 2.08608 2.09269 2.11722 2.10216 2.06370 1.89745 1.88665 1.91832 1.89385 1.91359 1.95292 1.87827 1.89527 1.98152 1.89242 1.89858 1.91565 1.96206 2.00902 1.94739 1.42994 2.05533 2.06810 2.15964 1.82910 1.74823 1.51616 2.24024 2.14899 1.78877 1.86198 2.27769 2.14234 1.86353 2.26358 2.15459 1.95489 2.19779 2.13050 1.95210 2.19999 2.13109 0.01359 -3.13583 -3.10868 0.02509 -3.13688 0.00400 -0.01464 3.12625 -0.01064 -3.13698 3.12315 -0.00320 -0.00971 3.14129 3.13258 0.00040 -3.13303 0.02430 -0.00088 -3.12674 1.50012 -0.75565 -1.65687 2.37054 -0.01401 3.11146 -3.14034 -0.01487 0.81732 3.10463 2.90208 -1.09380 -1.27896 1.00835 1.26363 -0.99934 -2.92889 1.09131 -0.86095 -3.12393 1.04690 -1.29854 -3.08114 2.21232 -2.04236 0.53636 -0.91304 1.11546 -2.58901 -1.62836 1.56539 2.59151 -0.49793 -0.07466 3.11908 1.81320 -1.38645 -2.62601 0.45752 0.07265 -3.12701 0.05233 -3.09195 -3.13640 0.00250 -0.04703 3.09383 -3.13508 0.00578 -0.00362 3.13867 3.14054 -0.00036 -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 -0.00001 -0.00001 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0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00003 0.00000 -0.00001 -0.00017 0.00001 -0.00000 -0.00000 0.00001 -0.00008 -0.00015 0.00008 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 0.00002 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00013 -0.00018 -0.00016 -0.00028 -0.00033 -0.00010 -0.00025 -0.00030 -0.00007 0.00019 0.00016 0.00021 0.00018 0.00002 -0.00001 -0.00014 -0.00007 -0.00023 -0.00016 -0.00003 0.00004 -0.00000 -0.00002 0.00002 0.00001 0.00003 0.00005 -0.00004 -0.00002 -0.00002 -0.00003 -0.00000 -0.00002 2.04911 2.62578 2.62509 2.05173 2.64690 2.62577 2.04963 2.63454 2.04941 2.71253 2.65655 2.05908 2.06643 2.08364 2.75693 2.08216 2.06595 2.06268 2.74996 4.11077 1.46209 3.39094 2.97906 3.02142 3.02251 2.53429 2.04637 2.53411 2.04895 2.82056 2.05276 2.05284 2.09745 2.09956 2.08601 2.07941 2.12673 2.07702 2.09137 2.10023 2.09158 2.10438 2.08607 2.09270 2.11723 2.10215 2.06370 1.89745 1.88665 1.91833 1.89385 1.91360 1.95292 1.87827 1.89527 1.98152 1.89242 1.89858 1.91565 1.96204 2.00902 1.94739 1.42976 2.05534 2.06810 2.15964 1.82911 1.74815 1.51602 2.24032 2.14900 1.78878 1.86198 2.27768 2.14235 1.86353 2.26357 2.15459 1.95489 2.19779 2.13050 1.95209 2.20000 2.13109 0.01360 -3.13583 -3.10866 0.02509 -3.13688 0.00400 -0.01465 3.12624 -0.01063 -3.13694 3.12314 -0.00317 -0.00971 3.14130 3.13259 0.00041 -3.13301 0.02431 -0.00086 -3.12673 1.50013 -0.75562 -1.65685 2.37059 -0.01402 3.11142 -3.14037 -0.01493 0.81735 3.10463 2.90211 -1.09379 -1.27893 1.00836 1.26363 -0.99931 -2.92890 1.09135 -0.86096 -3.12390 1.04677 -1.29872 -3.08130 2.21204 -2.04269 0.53625 -0.91329 1.11516 -2.58908 -1.62817 1.56555 2.59172 -0.49775 -0.07464 3.11907 1.81306 -1.38652 -2.62624 0.45736 0.07262 -3.12696 0.05233 -3.09196 -3.13638 0.00251 -0.04700 3.09388 -3.13512 0.00576 -0.00364 3.13864 3.14054 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000935 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.227520e-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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0843 1.3895 1.3891 1.0857 1.4007 1.3895 1.0846 1.3941 1.0845 1.4354 1.4058 1.0896 1.0935 1.1026 1.4589 1.1018 1.0933 1.0915 1.4552 2.175 0.7737 1.7942 1.5765 1.5989 1.5994 1.3411 1.0829 1.341 1.0843 1.4926 1.0863 1.0863 -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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1751 120.2957 119.5199 119.1413 121.8527 119.0046 119.8265 120.3348 119.8388 120.5721 119.5233 119.9024 121.308 120.4446 118.2414 108.7157 108.0969 109.9118 108.5094 109.6409 111.8942 107.617 108.5911 113.5327 108.4276 108.7807 109.7584 112.418 115.1083 111.5775 81.9294 117.7617 118.4935 123.7385 104.7997 100.1663 86.8698 128.3562 123.128 102.489 106.6834 130.502 122.7471 106.7726 129.6934 123.4487 112.0068 125.9243 122.0687 111.8469 126.0504 122.1027 -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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 0.7785 -179.6696 -178.1144 1.4376 -179.7301 0.2293 -0.8386 179.1208 -0.6095 -179.7357 178.943 -0.1831 -0.5566 179.9827 179.4839 0.0232 -179.5093 1.3923 -0.0507 -179.1491 85.9507 -43.2958 -94.9316 135.8219 -0.8027 178.2737 -179.9283 -0.8519 46.8287 177.8819 166.2767 -62.6701 -73.2791 57.7741 72.4009 -57.2582 -167.8133 62.5277 -49.329 -178.9881 59.9829 -74.4006 -176.5361 126.7568 -117.0187 30.731 -52.3133 63.9112 -148.3391 -93.298 89.6901 148.4826 -28.5293 -4.2779 178.7102 103.8888 -79.438 -150.4594 26.2138 4.1626 -179.1642 2.9985 -177.1554 -179.7027 0.1434 -2.6946 177.2634 -179.6269 0.3311 -0.2076 179.8325 179.9396 -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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.085604 0.000000 2.152514 1.391602 0.000000 2.153496 1.391297 2.404502 0.000000 2.468060 2.143792 1.087040 3.385919 0.000000 3.394343 2.408001 2.769784 1.391575 3.856604 0.000000 2.487205 2.154279 3.392412 1.085845 4.286245 2.149132 0.000000 3.877174 2.791588 2.404488 2.419793 3.390506 1.396003 3.401338 0.000000 4.289387 3.390244 3.855665 2.147132 4.942429 1.085896 2.468683 2.153821 0.000000 6.028807 4.975901 4.483436 4.463279 5.308884 3.234681 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 H 1S|2S|3S|4S|5PX|5PY|5PZ|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27245 0.49480 0.02926 -0.04052 0.01429 0.00433 0.00589 1.10439 0.88471 0.23147 0.23836 0.17012 0.75374 0.52131 0.53260 0.43538 0.45714 0.25023 0.15598 0.36926 0.39189 0.10255 -0.01602 0.01901 0.00404 0.00400 0.01068 0.02272 0.01697 1.10445 0.88467 0.23675 0.23306 0.16518 0.75718 0.53058 0.52472 0.42271 0.45719 0.17835 0.24196 0.36466 -0.06080 -0.04970 0.09856 0.03332 0.00399 0.01009 0.00494 0.01922 0.02191 1.10442 0.88470 0.23607 0.23435 0.16737 0.75652 0.53004 0.52657 0.42914 0.44372 0.18913 0.22327 0.36122 0.12697 0.00190 0.04941 0.01890 0.00372 0.00939 0.00653 0.01756 0.02216 0.27305 0.48912 0.03491 -0.04682 0.00587 0.01299 0.00566 1.10437 0.88469 0.23767 0.23054 0.17390 0.75293 0.52972 0.51857 0.44167 0.44575 0.16323 0.22278 0.37409 -0.05571 -0.00600 0.03538 0.03752 0.00409 0.00984 0.00494 0.01662 0.02050 0.27250 0.49423 0.02588 -0.04373 0.00763 0.01088 0.00596 1.10452 0.88472 0.20537 0.24165 0.17713 0.75767 0.49057 0.53818 0.44657 0.39896 0.06213 0.20757 0.36856 0.17453 0.23281 -0.16202 -0.01487 0.00583 0.01146 0.01150 0.03249 0.03526 0.27254 0.49071 0.05391 -0.01947 0.00629 0.01285 0.00602 1.10439 0.88487 0.22224 0.22041 0.19183 0.73997 0.52350 0.52194 0.47021 0.48780 0.33377 0.34699 0.18600 0.09332 0.05233 0.02287 -0.01861 0.01657 0.01143 0.01816 0.01557 0.00427 0.27363 0.47508 0.05931 0.01290 0.00650 0.00819 0.00743 0.27318 0.48082 0.04480 -0.01499 0.01275 0.00498 0.00329 0.27185 0.48111 0.06390 -0.00777 0.00475 0.01220 0.00371 1.10437 0.88491 0.21874 0.20856 0.20843 0.73697 0.51855 0.50174 0.49882 0.50205 0.32120 0.27657 0.26149 0.06461 0.02074 -0.02553 -0.02060 0.01708 0.00923 0.01138 0.02204 0.00605 0.27248 0.48271 0.07728 0.00642 0.00478 0.01245 0.00399 0.27296 0.48169 0.05260 0.00616 0.01271 0.00445 0.00398 0.27294 0.47732 0.03776 -0.00349 0.00542 0.00470 0.01115 1.09537 0.89603 0.24153 0.31573 0.23098 0.84194 0.56810 0.68735 0.55062 0.72141 0.33352 0.57957 0.33621 -0.39551 -0.02720 -0.02834 -0.07909 0.00843 0.00697 0.00742 0.00748 0.00407 0.25368 0.52069 0.13420 -0.02336 0.00198 0.00912 0.00443 0.24308 0.47408 0.20647 -0.01651 0.00288 0.01291 0.00328 1.10444 0.88468 0.23487 0.23487 0.16431 0.75343 0.53588 0.54059 0.42432 0.47190 0.21307 0.18468 0.36970 -0.19148 -0.33663 -0.06301 -0.05663 0.00375 0.00888 0.00693 0.01771 0.01740 1.13292 0.85385 0.11718 0.20012 0.12537 0.66143 0.27775 0.42526 0.30370 0.24882 0.11667 -0.01253 0.09485 0.18316 0.02233 0.08074 0.06047 0.02189 0.02679 0.02846 0.02936 0.02877 1.10446 0.88458 0.18660 0.23977 0.20814 0.74880 0.45021 0.52273 0.48682 0.51872 0.35040 0.23343 0.33762 -0.04763 0.00638 -0.01193 0.02376 0.00514 0.00453 0.01297 0.00809 0.01172 1.10445 0.88457 0.18668 0.23847 0.21014 0.74433 0.44251 0.54193 0.47725 0.56480 0.36662 0.27184 0.29854 -0.01509 0.03806 -0.01899 0.11158 0.00904 0.00838 0.00993 0.00731 0.00765 1.10454 0.88457 0.18117 0.24461 0.20141 0.76202 0.44593 0.53374 0.48005 0.48198 0.31772 0.19039 0.26260 -0.00939 0.04916 0.03449 0.00172 0.00847 0.00660 0.02081 0.00924 0.01460 0.27159 0.48802 0.07138 0.00186 0.00825 0.00839 0.00938 1.10455 0.88455 0.18222 0.23639 0.20780 0.76277 0.44803 0.51972 0.49091 0.47391 0.28929 0.22981 0.23264 -0.14554 0.02880 0.08047 -0.04061 0.01498 0.00877 0.01204 0.01524 0.00888 0.27068 0.48565 0.04626 -0.03856 0.00868 0.00586 0.01072 0.27186 0.49469 0.03948 -0.05307 0.00724 0.00719 0.00980 0.27185 0.49384 0.03798 -0.05221 0.00530 0.01410 0.00478 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.219507 -0.660530 -0.182996 -0.343054 0.225214 -0.147109 0.226646 -0.210580 0.177142 -0.449818 0.156966 0.195176 0.170255 -0.347408 0.139880 0.165459 0.194200 0.097395 0.099260 0.073803 0.476353 -0.027359 -0.285303 -0.489998 -0.226431 0.141107 -0.045644 0.210709 0.222804 0.224351 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.390555 -0.336175 -0.328101 -0.303138 -0.298172 -0.003905 0.040373 0.048873 0.049370 0.052258 1.425944 1.305663 1.159880 1.398627 1.310929 1.036371 0.146360 0.149046 0.165786 0.943785 5.438933955444D+02 0.9421 -1.5672 0.3929 1.8703 -72.6764 -82.1014 -86.8293 -7.4110 -0.1911 -0.8061 7.8593 -1.5657 -6.2936 -7.4110 -0.1911 -0.8061 -985.6881 -312.2848 24.8129 -351.2910 -152.8249 2.5389 -355.0541 -110.5258 4.8856 -9.3169 -9834.6824 -2998.3795 -474.1079 -1762.8795 176.0698 -1388.0229 157.2833 217.7255 219.0787 -2278.7817 -1756.4321 -614.5326 2.1334 19.9104 -481.8841 0 -546.376774 7.059E-9 2.24E-6 5.843203,-1.1640781,-4.6791249,-5.5098882,-0.1420779,-0.5993325 C01 [X(C12H16B1N1)] 0.3706394 -0.6165938 0.154588 0.000000305 -0.000000390 -0.000002059 0.000001528 -0.000000053 -0.000001592 -0.000002106 -0.000001737 -0.000001851 0.000000898 0.000001273 -0.000001551 0.000000577 -0.000000997 -0.000001267 -0.000000422 0.000000384 -0.000000139 0.000000145 0.000000122 -0.000001470 0.000001377 -0.000001406 0.000000942 -0.000000259 0.000000413 -0.000000149 0.000000589 0.000000335 -0.000000255 0.000001306 0.000000215 0.000000840 0.000000403 -0.000000117 0.000001508 0.000000709 -0.000000033 0.000001096 0.000000144 0.000000752 0.000001513 -0.000000349 0.000000888 0.000000932 -0.000000752 0.000000318 0.000001555 -0.000000785 0.000000121 0.000000571 0.000001396 -0.000000863 -0.000001133 0.000001426 -0.000002207 -0.000005455 -0.000013134 0.000008460 0.000005727 -0.000000970 0.000000895 -0.000000070 0.000006711 -0.000003986 0.000000427 -0.000001040 0.000001832 -0.000000168 0.000000379 0.000000912 0.000000364 0.000001141 -0.000001753 -0.000000357 0.000000790 -0.000000176 0.000001281 -0.000000373 -0.000001987 0.000000887 0.000000083 -0.000000783 -0.000000695 0.000000821 -0.000000179 0.000000692 -0.000000539 -0.000000253 -0.000000123 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3062,.4344,.3849;1.3827,.3194,.3253;2.1948,1.4319,.1418;1.9616,-.9367,.4547;1.7379,2.4143,.0722;3.3426,-1.072,.3823;1.3411,-1.8122,.6127;4.154,.0414,.169;3.7893,-2.055,.4843;6.0297,-.4068,-1.2686;5.5317,.2394,-1.9908;7.1095,-.2514,-1.3446;5.8071,-1.4534,-1.5348;6.1878,-.958,1.0721;5.994,-2.0274,.8911;7.271,-.8107,1.0564;5.8191,-.701,2.0668;5.5814,-.0817,.0811;5.6521,2.6069,1.1677;5.8531,1.9465,.8181;3.5885,1.3232,.053;4.434,2.6382,-.1492;5.3653,3.0387,-1.3856;3.9835,4.0633,.4204;5.3089,4.3743,-1.4934;5.921,2.4182,-2.0776;4.4844,4.9884,-.4113;3.3526,4.3018,1.2693;5.7933,4.9729,-2.2596;4.3314,6.0615,-.3406; Gaussian 16 GINC-IRENE3500 ZOUBRITL Me_Borole-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP 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 0 168.94609999999994 AuxInfo=1/0/N:10,14,2,4,25,27,3,6,23,24,21,8,22,18;19;20/E:(1,2)(5,6)(9,10);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:30nHC3C3C3HC3HC3HCHHHCHHHNH0H0C3BC3C3C3HC3HHH/rB:s1;s2;s2;s3;s4;s4;s6;s6;;s10;s10;s10;;s14;s14;s14;s8s10s14;;;s3s8;s21;s22;s22;s23;s23;s24s25;s24;s25;s27;/rC:.3062,.4344,.3849;1.3827,.3194,.3253;2.1948,1.4319,.1418;1.9616,-.9367,.4547;1.7379,2.4143,.0722;3.3426,-1.072,.3823;1.3411,-1.8122,.6127;4.154,.0414,.169;3.7893,-2.055,.4843;6.0297,-.4068,-1.2686;5.5317,.2394,-1.9908;7.1095,-.2514,-1.3446;5.8071,-1.4534,-1.5348;6.1878,-.958,1.0721;5.994,-2.0274,.8911;7.271,-.8107,1.0564;5.8191,-.701,2.0668;5.5814,-.0817,.0811;5.6521,2.6069,1.1677;5.8531,1.9465,.8181;3.5885,1.3232,.053;4.434,2.6382,-.1492;5.3653,3.0387,-1.3856;3.9835,4.0633,.4204;5.3089,4.3743,-1.4934;5.921,2.4182,-2.0776;4.4844,4.9884,-.4113;3.3526,4.3018,1.2693;5.7933,4.9729,-2.2596;4.3314,6.0615,-.3406; Me_Borole-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0843 1.3895 1.3891 1.0857 1.4007 1.3895 1.0846 1.3941 1.0845 1.4354 1.4058 1.0896 1.0935 1.1026 1.4589 1.1018 1.0933 1.0915 1.4552 2.175 0.7737 1.7942 1.5765 1.5989 1.5994 1.3411 1.0829 1.341 1.0843 1.4926 1.0863 1.0863 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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1751 120.2957 119.5199 119.1413 121.8527 119.0046 119.8265 120.3348 119.8388 120.5721 119.5233 119.9024 121.308 120.4446 118.2414 108.7157 108.0969 109.9118 108.5094 109.6409 111.8942 107.617 108.5911 113.5327 108.4276 108.7807 109.7584 112.418 115.1083 111.5775 81.9294 117.7617 118.4935 123.7385 104.7997 100.1663 86.8698 128.3562 123.128 102.489 106.6834 130.502 122.7471 106.7726 129.6934 123.4487 112.0068 125.9243 122.0687 111.8469 126.0504 122.1027 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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 30 0.7785 -179.6696 -178.1144 1.4376 -179.7301 0.2293 -0.8386 179.1208 -0.6095 -179.7357 178.943 -0.1831 -0.5566 179.9827 179.4839 0.0232 -179.5093 1.3923 -0.0507 -179.1491 85.9507 -43.2958 -94.9316 135.8219 -0.8027 178.2737 -179.9283 -0.8519 46.8287 177.8819 166.2767 -62.6701 -73.2791 57.7741 72.4009 -57.2582 -167.8133 62.5277 -49.329 -178.9881 59.9829 -74.4006 -176.5361 126.7568 -117.0187 30.731 -52.3133 63.9112 -148.3391 -93.298 89.6901 148.4826 -28.5293 -4.2779 178.7102 103.8888 -79.438 -150.4594 26.2138 4.1626 -179.1642 2.9985 -177.1554 -179.7027 0.1434 -2.6946 177.2634 -179.6269 0.3311 -0.2076 179.8325 179.9396 -0.0204 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. saddle point 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. -0.00678 0.00147 0.00273 0.00402 0.00541 0.00639 0.00739 0.00878 0.01149 0.01402 0.01460 0.01746 0.01806 0.01991 0.02130 0.02220 0.02271 0.02523 0.02596 0.02727 0.02790 0.02921 0.03227 0.03435 0.03980 0.05155 0.06144 0.06178 0.06219 0.06226 0.08277 0.08941 0.09244 0.10695 0.11069 0.11183 0.11775 0.12224 0.12326 0.12654 0.12778 0.13298 0.15706 0.15860 0.16604 0.17112 0.17297 0.17801 0.18614 0.18820 0.19322 0.19478 0.19783 0.21270 0.21926 0.22974 0.25064 0.27740 0.29637 0.31204 0.31334 0.31754 0.33658 0.33767 0.34130 0.34745 0.35146 0.35672 0.35726 0.35789 0.36019 0.36183 0.36186 0.36487 0.36672 0.37001 0.37853 0.41038 0.44387 0.47163 0.47753 0.51320 0.51392 0.57563 R22 R20 D45 D48 D53 1 -0.81427 -0.30581 0.23216 0.22993 -0.15870 D59 D58 D52 A36 A35 Angle between quadratic step and forces= 74.14 degrees. 1 2 0.00023758 0.00000005 0.00000002 0.00000000 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 R32 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 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 2.04911 2.62578 2.62510 2.05173 2.64691 2.62577 2.04963 2.63455 2.04941 2.71253 2.65655 2.05908 2.06643 2.08364 2.75693 2.08216 2.06595 2.06268 2.74996 4.11011 1.46217 3.39053 2.97907 3.02145 3.02250 2.53430 2.04637 2.53412 2.04895 2.82055 2.05276 2.05285 2.09745 2.09956 2.08602 2.07941 2.12673 2.07702 2.09137 2.10024 2.09158 2.10438 2.08608 2.09269 2.11722 2.10216 2.06370 1.89745 1.88665 1.91832 1.89385 1.91359 1.95292 1.87827 1.89527 1.98152 1.89242 1.89858 1.91565 1.96206 2.00902 1.94739 1.42994 2.05533 2.06810 2.15964 1.82910 1.74823 1.51616 2.24024 2.14899 1.78877 1.86198 2.27769 2.14234 1.86353 2.26358 2.15459 1.95489 2.19779 2.13050 1.95210 2.19999 2.13109 0.01359 -3.13583 -3.10868 0.02509 -3.13688 0.00400 -0.01464 3.12625 -0.01064 -3.13698 3.12315 -0.00320 -0.00971 3.14129 3.13258 0.00040 -3.13303 0.02430 -0.00088 -3.12674 1.50012 -0.75565 -1.65687 2.37054 -0.01401 3.11146 -3.14034 -0.01487 0.81732 3.10463 2.90208 -1.09380 -1.27896 1.00835 1.26363 -0.99934 -2.92889 1.09131 -0.86095 -3.12393 1.04690 -1.29854 -3.08114 2.21232 -2.04236 0.53636 -0.91304 1.11546 -2.58901 -1.62836 1.56539 2.59151 -0.49793 -0.07466 3.11908 1.81320 -1.38645 -2.62601 0.45752 0.07265 -3.12701 0.05233 -3.09195 -3.13640 0.00250 -0.04703 3.09383 -3.13508 0.00578 -0.00362 3.13867 3.14054 -0.00036 -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 -0.00001 -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 -0.00000 -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 -0.00001 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 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 0.00063 -0.00007 0.00034 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00003 -0.00001 -0.00000 -0.00017 0.00001 0.00001 -0.00002 0.00001 -0.00007 -0.00014 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00007 0.00003 0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00014 -0.00018 -0.00017 -0.00032 -0.00036 -0.00016 -0.00029 -0.00033 -0.00013 0.00017 0.00013 0.00019 0.00015 0.00002 -0.00002 -0.00012 -0.00006 -0.00020 -0.00014 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 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 -0.00000 -0.00000 0.00063 -0.00007 0.00034 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -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 -0.00003 -0.00001 -0.00000 -0.00017 0.00001 0.00001 -0.00002 0.00001 -0.00007 -0.00014 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00003 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00007 0.00003 0.00006 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00014 -0.00018 -0.00017 -0.00032 -0.00036 -0.00016 -0.00029 -0.00033 -0.00013 0.00017 0.00013 0.00019 0.00015 0.00002 -0.00002 -0.00012 -0.00006 -0.00020 -0.00014 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 2.04911 2.62578 2.62509 2.05173 2.64690 2.62577 2.04963 2.63454 2.04941 2.71253 2.65655 2.05908 2.06643 2.08364 2.75693 2.08216 2.06595 2.06268 2.74996 4.11075 1.46210 3.39086 2.97906 3.02142 3.02251 2.53429 2.04637 2.53412 2.04895 2.82056 2.05276 2.05284 2.09745 2.09956 2.08601 2.07941 2.12673 2.07702 2.09137 2.10023 2.09158 2.10438 2.08607 2.09270 2.11723 2.10215 2.06370 1.89745 1.88665 1.91832 1.89385 1.91359 1.95292 1.87827 1.89527 1.98152 1.89242 1.89858 1.91565 1.96204 2.00901 1.94739 1.42977 2.05534 2.06812 2.15962 1.82911 1.74816 1.51603 2.24030 2.14900 1.78878 1.86198 2.27768 2.14235 1.86353 2.26358 2.15459 1.95489 2.19780 2.13050 1.95209 2.20000 2.13109 0.01359 -3.13583 -3.10867 0.02509 -3.13688 0.00400 -0.01464 3.12624 -0.01063 -3.13695 3.12314 -0.00318 -0.00971 3.14129 3.13259 0.00041 -3.13301 0.02430 -0.00086 -3.12674 1.50006 -0.75568 -1.65692 2.37053 -0.01402 3.11143 -3.14036 -0.01492 0.81738 3.10465 2.90214 -1.09377 -1.27890 1.00838 1.26360 -0.99932 -2.92892 1.09133 -0.86098 -3.12391 1.04676 -1.29872 -3.08130 2.21201 -2.04272 0.53620 -0.91333 1.11513 -2.58914 -1.62818 1.56552 2.59170 -0.49778 -0.07465 3.11906 1.81308 -1.38652 -2.62621 0.45738 0.07263 -3.12697 0.05233 -3.09197 -3.13637 0.00251 -0.04701 3.09387 -3.13512 0.00576 -0.00363 3.13864 3.14054 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001011 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.709130e-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 R32 1 2 2 3 3 4 4 6 6 8 8 10 10 10 10 14 14 14 14 18 19 19 21 22 22 23 23 24 24 25 25 27 2 3 4 5 21 6 7 8 9 18 21 11 12 13 18 15 16 17 18 20 20 22 22 23 24 25 26 27 28 27 29 30 1.0843 1.3895 1.3891 1.0857 1.4007 1.3895 1.0846 1.3941 1.0845 1.4354 1.4058 1.0896 1.0935 1.1026 1.4589 1.1018 1.0933 1.0915 1.4552 2.175 0.7737 1.7942 1.5765 1.5989 1.5994 1.3411 1.0829 1.341 1.0843 1.4926 1.0863 1.0863 -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 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 1 1 3 2 2 5 2 2 6 4 4 8 6 6 18 11 11 11 12 12 13 15 15 15 16 16 17 8 8 10 20 3 3 8 19 19 19 21 21 23 22 22 25 22 22 27 23 23 27 24 24 25 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 3 4 4 5 21 21 6 7 7 8 9 9 18 21 21 12 13 18 13 18 18 16 17 18 17 18 18 10 14 14 22 8 22 22 21 23 24 23 24 24 25 26 26 27 28 28 27 29 29 25 30 30 120.1751 120.2957 119.5199 119.1413 121.8527 119.0046 119.8265 120.3348 119.8388 120.5721 119.5233 119.9024 121.308 120.4446 118.2414 108.7157 108.0969 109.9118 108.5094 109.6409 111.8942 107.617 108.5911 113.5327 108.4276 108.7807 109.7584 112.418 115.1083 111.5775 81.9294 117.7617 118.4935 123.7385 104.7997 100.1663 86.8698 128.3562 123.128 102.489 106.6834 130.502 122.7471 106.7726 129.6934 123.4487 112.0068 125.9243 122.0687 111.8469 126.0504 122.1027 -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 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 1 1 4 4 1 1 3 3 2 2 5 5 2 2 7 7 4 4 9 9 6 6 21 21 6 6 18 18 11 11 12 12 13 13 15 15 16 16 17 17 20 20 20 3 3 3 8 8 8 19 19 21 21 24 24 19 19 21 21 23 23 22 22 26 26 22 22 28 28 23 23 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 4 4 4 4 21 21 21 21 6 6 6 6 8 8 8 8 18 18 18 18 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 5 21 5 21 6 7 6 7 8 22 8 22 8 9 8 9 18 21 18 21 10 14 10 14 3 22 3 22 8 14 8 14 8 14 8 10 8 10 8 10 21 23 24 19 23 24 19 23 24 25 26 25 26 25 26 27 28 27 28 27 28 27 29 27 29 25 30 25 30 24 30 24 0.7785 -179.6696 -178.1144 1.4376 -179.7301 0.2293 -0.8386 179.1208 -0.6095 -179.7357 178.943 -0.1831 -0.5566 179.9827 179.4839 0.0232 -179.5093 1.3923 -0.0507 -179.1491 85.9507 -43.2958 -94.9316 135.8219 -0.8027 178.2737 -179.9283 -0.8519 46.8287 177.8819 166.2767 -62.6701 -73.2791 57.7741 72.4009 -57.2582 -167.8133 62.5277 -49.329 -178.9881 59.9829 -74.4006 -176.5361 126.7568 -117.0187 30.731 -52.3133 63.9112 -148.3391 -93.298 89.6901 148.4826 -28.5293 -4.2779 178.7102 103.8888 -79.438 -150.4594 26.2138 4.1626 -179.1642 2.9985 -177.1554 -179.7027 0.1434 -2.6946 177.2634 -179.6269 0.3311 -0.2076 179.8325 179.9396 -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 0.000000 1.084344 0.000000 2.149696 1.389504 0.000000 2.150643 1.389141 2.400535 0.000000 2.463313 2.139820 1.085731 3.380212 0.000000 3.389588 2.404265 2.764945 1.389498 3.850458 0.000000 2.483943 2.151284 3.387400 1.084620 4.279354 2.146352 0.000000 3.873869 2.789541 2.402604 2.417623 3.387858 1.394143 3.397781 0.000000 4.282443 3.384494 3.849425 2.142895 4.934874 1.084504 2.463583 2.151110 0.000000 6.016742 4.966133 4.480683 4.449755 5.308156 3.223149 5.243805 2.405418 3.287626 0.000000 5.743585 4.752343 4.135787 4.484385 4.835224 3.484809 5.343083 2.569473 3.798213 1.089618 0.000000 7.053144 5.992492 5.403388 5.496178 6.161759 4.224359 6.288185 3.333436 4.197785 1.093506 1.774166 0.000000 6.124548 5.116470 4.917792 4.360445 5.839576 3.145603 4.968506 2.805432 2.917252 1.102615 1.774659 1.782428 0.000000 6.083151 5.027746 4.745622 4.271122 5.672196 2.929868 4.942808 2.439422 2.702177 2.409892 3.353455 2.681322 2.680770 0.000000 6.218404 5.204978 5.192512 4.200064 6.205978 2.863859 4.666222 2.861314 2.242093 2.700296 3.695592 3.065431 2.499873 1.101832 0.000000 7.107028 6.040124 5.624327 5.344851 6.479518 3.994367 6.030207 3.350992 3.741337 2.666321 3.662394 2.470614 3.044730 1.093254 1.771546 0.000000 5.874515 4.873929 4.624954 4.187404 5.508135 3.017966 4.837484 2.631595 2.908170 3.354960 4.175073 3.674975 3.679409 1.091524 1.781099 1.772302 0.000000 5.309135 4.224847 3.709926 3.738133 4.582868 2.466538 4.610566 1.435411 2.695931 1.458903 2.097247 2.096808 2.131628 1.455218 2.147577 2.082606 2.093567 0.000000 5.823412 4.916303 3.792928 5.165807 4.069200 4.414235 6.198488 3.134253 5.066587 3.893641 3.949110 4.074974 4.879915 3.606142 4.655116 3.783217 3.431986 2.900705 0.000000 5.765630 4.782700 3.755682 4.856805 4.208305 3.950205 5.876032 2.633939 4.514698 3.150185 3.302640 3.329691 4.134950 2.934705 3.977077 3.109540 2.927414 2.174979 0.773745 0.000000 3.416669 2.438617 1.400682 2.813386 2.148371 2.430230 3.897982 1.405786 3.411515 3.270980 3.021237 4.102461 3.892697 3.605405 4.208996 4.372781 3.623330 2.438507 2.673827 2.470326 0.000000 4.709723 3.861646 2.560066 4.388369 2.714434 3.903831 5.472903 2.631195 4.779469 3.615473 3.217240 4.115458 4.532857 4.183314 5.028324 4.625674 4.240256 2.961002 1.794190 1.851485 1.576458 0.000000 5.959246 5.116906 3.868709 5.547630 3.958956 4.910739 6.612008 3.587212 5.650328 3.510962 2.868781 3.724038 4.516247 4.763449 5.589648 4.940931 5.109877 3.454699 2.605421 2.507462 2.858306 1.598880 0.000000 5.166592 4.559608 3.193999 5.393492 2.807712 5.175353 6.445223 4.033359 6.121728 5.198223 4.778351 5.612777 6.130444 5.522396 6.431217 5.913336 5.364591 4.455255 2.337504 2.852062 2.792746 1.599440 2.494129 0.000000 6.639178 5.929959 4.585751 6.573155 4.364030 6.086639 7.645349 4.782389 6.896082 4.840353 4.170618 4.965964 5.849078 5.982226 6.865603 6.102025 6.220439 4.733808 3.212909 3.396063 3.828903 2.363494 1.341093 2.348554 0.000000 6.444060 5.547458 4.447771 5.774474 4.703191 4.988056 6.790336 3.717315 5.578194 2.940540 2.214931 3.012644 3.911064 4.624917 5.346128 4.697813 5.188016 3.320311 3.261843 2.934635 3.343505 2.445014 1.082892 3.563693 2.131275 0.000000 6.231401 5.653477 4.265744 6.497769 3.795071 6.217892 7.561488 4.991832 7.134017 5.677238 5.113119 5.934404 6.671446 6.360917 7.293590 6.599117 6.347585 5.210707 3.086836 3.554985 3.801562 2.365245 2.350835 1.340999 1.492572 3.383217 0.000000 5.001958 4.542098 3.293636 5.480900 2.757262 5.446564 6.469757 4.472553 6.419951 5.981545 5.646189 6.455867 6.856385 5.978514 6.868716 6.444894 5.634531 5.059083 2.858514 3.464603 3.226008 2.439061 3.562986 1.084257 3.385949 4.620183 2.139331 0.000000 7.596047 6.912960 5.590528 7.548010 5.331933 7.037513 8.608639 5.736273 7.806133 5.475331 4.748287 5.464656 6.467032 6.814024 7.679257 6.828539 7.135239 5.574272 4.167033 4.316818 4.850724 3.428093 2.165171 3.359239 1.086272 2.564388 2.264821 4.342807 0.000000 6.956549 6.489195 5.121638 7.431269 4.494276 7.237974 8.476182 6.044261 8.176325 6.751672 6.169334 6.969845 7.751003 7.397002 8.349401 7.603964 7.330841 6.283281 3.994265 4.537823 4.812362 3.430182 3.361317 2.166324 2.265219 4.337971 1.086319 2.578066 2.646625 0.000000 0.9860273 0.5437775 0.3941947 1 -546.376773964 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.98D-14 1.08D-09 XBig12= 9.76D+01 3.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.98D-14 1.08D-09 XBig12= 8.96D+00 3.44D-01. 90 vectors produced by pass 2 Test12= 1.98D-14 1.08D-09 XBig12= 2.52D-01 1.06D-01. 90 vectors produced by pass 3 Test12= 1.98D-14 1.08D-09 XBig12= 2.75D-03 5.95D-03. 90 vectors produced by pass 4 Test12= 1.98D-14 1.08D-09 XBig12= 1.98D-05 4.57D-04. 90 vectors produced by pass 5 Test12= 1.98D-14 1.08D-09 XBig12= 1.35D-07 4.07D-05. 90 vectors produced by pass 6 Test12= 1.98D-14 1.08D-09 XBig12= 8.41D-10 3.31D-06. 31 vectors produced by pass 7 Test12= 1.98D-14 1.08D-09 XBig12= 4.83D-12 1.63D-07. 3 vectors produced by pass 8 Test12= 1.98D-14 1.08D-09 XBig12= 3.25D-14 1.37D-08. 1 vectors produced by pass 9 Test12= 1.98D-14 1.08D-09 XBig12= 1.98D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 665 with 93 vectors. Isotropic polarizability for W= 0.000000 187.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.390555 -0.336175 -0.328101 -0.303138 -0.298172 -0.003904 0.040373 0.048873 0.049370 0.052258 1.425944 1.305663 1.159880 1.398628 1.310927 1.036371 0.146360 0.149046 0.165786 0.943785 5.438933957947D+02 PT113328.900S 2021-04-18T03:51:18.000 -10.28891 -10.28795 -10.28747 -10.28715 -10.28570 -10.27337 -10.25747 -10.25733 -6.85353 -1.04340 -0.95176 -0.92334 -0.84984 -0.84511 -0.81110 -0.80002 -0.74741 -0.71939 -0.69359 -0.67051 -0.61649 -0.60178 -0.60124 -0.58661 -0.56699 -0.55515 -0.54743 -0.52540 -0.52183 -0.50410 -0.48373 -0.48111 -0.47283 -0.46634 -0.45745 -0.45077 -0.43357 -0.42934 -0.40732 -0.39653 -0.39055 -0.33618 -0.32810 -0.30314 -0.29817 -0.00390 0.04037 0.04887 0.04937 0.05226 0.05486 0.05762 0.06197 0.06584 0.07180 0.07427 0.08245 0.08564 0.08990 0.09644 0.09837 0.10644 0.10975 0.12048 0.12409 0.12788 0.13062 0.13611 0.14036 0.14677 0.15160 0.16035 0.16091 0.16494 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0.75718 0.53058 0.52472 0.42271 0.45719 0.17835 0.24196 0.36466 -0.06080 -0.04970 0.09856 0.03332 0.00399 0.01009 0.00494 0.01922 0.02191 1.10442 0.88470 0.23607 0.23435 0.16737 0.75652 0.53004 0.52657 0.42914 0.44372 0.18913 0.22327 0.36122 0.12697 0.00190 0.04941 0.01890 0.00372 0.00939 0.00653 0.01756 0.02216 0.27305 0.48912 0.03491 -0.04682 0.00587 0.01299 0.00566 1.10437 0.88469 0.23767 0.23054 0.17390 0.75293 0.52972 0.51857 0.44167 0.44575 0.16323 0.22278 0.37409 -0.05571 -0.00600 0.03538 0.03752 0.00409 0.00984 0.00494 0.01662 0.02050 0.27250 0.49423 0.02588 -0.04373 0.00763 0.01088 0.00596 1.10452 0.88472 0.20537 0.24165 0.17713 0.75767 0.49057 0.53818 0.44657 0.39896 0.06213 0.20757 0.36856 0.17453 0.23281 -0.16202 -0.01487 0.00583 0.01146 0.01150 0.03249 0.03526 0.27254 0.49071 0.05391 -0.01947 0.00629 0.01285 0.00602 1.10439 0.88487 0.22224 0.22041 0.19183 0.73997 0.52350 0.52194 0.47021 0.48780 0.33377 0.34699 0.18600 0.09332 0.05233 0.02287 -0.01861 0.01657 0.01143 0.01816 0.01557 0.00427 0.27363 0.47508 0.05931 0.01290 0.00650 0.00819 0.00743 0.27318 0.48082 0.04480 -0.01499 0.01275 0.00498 0.00329 0.27185 0.48111 0.06390 -0.00777 0.00475 0.01220 0.00371 1.10437 0.88491 0.21874 0.20856 0.20843 0.73697 0.51855 0.50174 0.49882 0.50205 0.32120 0.27657 0.26149 0.06461 0.02074 -0.02553 -0.02060 0.01708 0.00923 0.01138 0.02204 0.00605 0.27248 0.48271 0.07728 0.00642 0.00478 0.01245 0.00399 0.27296 0.48169 0.05260 0.00616 0.01271 0.00445 0.00398 0.27294 0.47732 0.03776 -0.00349 0.00542 0.00470 0.01115 1.09537 0.89603 0.24153 0.31573 0.23098 0.84194 0.56810 0.68735 0.55062 0.72141 0.33352 0.57957 0.33621 -0.39551 -0.02720 -0.02834 -0.07909 0.00843 0.00697 0.00742 0.00748 0.00407 0.25368 0.52069 0.13420 -0.02336 0.00198 0.00912 0.00443 0.24308 0.47408 0.20647 -0.01651 0.00288 0.01291 0.00328 1.10444 0.88468 0.23487 0.23487 0.16431 0.75343 0.53588 0.54059 0.42432 0.47190 0.21307 0.18468 0.36970 -0.19148 -0.33663 -0.06301 -0.05663 0.00375 0.00888 0.00693 0.01771 0.01740 1.13292 0.85385 0.11718 0.20012 0.12537 0.66143 0.27775 0.42526 0.30370 0.24882 0.11667 -0.01253 0.09485 0.18316 0.02233 0.08074 0.06047 0.02189 0.02679 0.02846 0.02936 0.02877 1.10446 0.88458 0.18660 0.23977 0.20814 0.74880 0.45021 0.52273 0.48682 0.51872 0.35040 0.23343 0.33762 -0.04763 0.00638 -0.01193 0.02376 0.00514 0.00453 0.01297 0.00809 0.01172 1.10445 0.88457 0.18668 0.23847 0.21014 0.74433 0.44251 0.54193 0.47725 0.56480 0.36662 0.27184 0.29854 -0.01509 0.03806 -0.01899 0.11158 0.00904 0.00838 0.00993 0.00731 0.00765 1.10454 0.88457 0.18117 0.24461 0.20141 0.76202 0.44593 0.53374 0.48005 0.48198 0.31772 0.19039 0.26260 -0.00939 0.04916 0.03449 0.00172 0.00847 0.00660 0.02081 0.00924 0.01460 0.27159 0.48802 0.07138 0.00186 0.00825 0.00839 0.00938 1.10455 0.88455 0.18222 0.23639 0.20780 0.76277 0.44803 0.51972 0.49091 0.47391 0.28929 0.22981 0.23264 -0.14554 0.02880 0.08047 -0.04061 0.01498 0.00877 0.01204 0.01524 0.00888 0.27068 0.48565 0.04626 -0.03856 0.00868 0.00586 0.01072 0.27186 0.49469 0.03948 -0.05307 0.00724 0.00719 0.00980 0.27185 0.49384 0.03798 -0.05221 0.00530 0.01410 0.00478 Mulliken charges: 1 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 H C C C H C H C H C H H H C H H H N H H C B C C C H C H H H 0.219507 -0.660530 -0.182996 -0.343054 0.225214 -0.147109 0.226646 -0.210580 0.177142 -0.449818 0.156966 0.195176 0.170255 -0.347408 0.139880 0.165459 0.194200 0.097395 0.099260 0.073803 0.476353 -0.027359 -0.285303 -0.489997 -0.226431 0.141107 -0.045644 0.210709 0.222804 0.224351 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 6 8 10 14 18 21 22 23 24 25 27 C C C C C C C N C B C C C C -0.441023 0.042218 -0.116408 0.030033 -0.210580 0.072580 0.152131 0.097395 0.476353 0.145705 -0.144196 -0.279289 -0.003627 0.178707 0.00000 193.276 4.161 227.739 -16.605 -15.736 140.397 182.474 0.187 206.721 -11.752 -11.664 142.992 -320.6400 -2.7830 -0.0006 -0.0005 -0.0003 7.1611 9.4692 48.7602 66.1653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -320.6346 48.7171 66.1262 86.3627 115.0977 134.6008 173.5160 229.6436 257.2838 271.2207 288.6704 327.1978 351.1972 377.8752 392.9415 444.3122 492.4432 514.1441 525.7790 563.9355 571.3174 587.8549 611.0559 663.5710 733.4550 746.3605 760.8820 763.5356 781.8670 793.6483 810.3814 904.7908 926.9072 975.1723 980.1215 986.4667 1001.5382 1004.1582 1013.9627 1020.3561 1044.5492 1076.0260 1080.4944 1102.8735 1118.5515 1122.8435 1138.2036 1181.3530 1189.1630 1195.2504 1242.8683 1260.2202 1301.9171 1320.1757 1322.0345 1348.6481 1385.4010 1446.2377 1469.9300 1481.3024 1485.4454 1495.8477 1505.8931 1521.6597 1532.1731 1600.3947 1637.0579 1650.0010 1667.5013 2967.3847 2974.5250 3080.1151 3082.3455 3133.6230 3154.1642 3169.2657 3177.0432 3181.7719 3186.8949 3200.1394 3206.7758 3210.4594 3221.2031 3941.8156 1.3401 3.1011 3.1725 3.3931 3.0367 3.3064 2.6735 2.0849 1.4266 1.3749 2.1350 3.4193 2.3664 2.4928 1.6886 1.5981 2.2913 2.8742 1.5946 3.0418 1.4256 2.1380 2.2053 4.3855 3.3205 2.5680 1.5620 2.2012 2.0415 2.6138 2.7137 1.4636 2.4209 1.2117 3.1760 1.4103 2.8215 1.4216 1.2978 1.3198 2.6669 1.4977 2.1453 1.2346 1.2139 1.2359 1.7216 1.6230 1.1921 1.5470 3.2386 3.6475 1.7941 3.8475 1.5837 2.6920 1.8010 1.1599 1.2516 1.4018 1.3279 1.0612 1.0732 1.1165 2.3624 8.3142 6.0951 5.7838 5.9569 1.0555 1.0544 1.0796 1.0817 1.1032 1.0994 1.0872 1.0870 1.0895 1.0887 1.0930 1.1007 1.0986 1.0989 1.0082 0.0812 0.0043 0.0082 0.0149 0.0237 0.0353 0.0474 0.0648 0.0556 0.0596 0.1048 0.2157 0.1720 0.2097 0.1536 0.1859 0.3274 0.4476 0.2597 0.5700 0.2742 0.4353 0.4852 1.1377 1.0524 0.8428 0.5328 0.7561 0.7353 0.9700 1.0500 0.7059 1.2255 0.6789 1.7976 0.8086 1.6675 0.8446 0.7862 0.8096 1.7144 1.0217 1.4756 0.8848 0.8948 0.9180 1.3141 1.3345 0.9932 1.3021 2.9475 3.4130 1.7917 3.9509 1.6309 2.8849 2.0366 1.4294 1.5933 1.8123 1.7263 1.3990 1.4338 1.5231 3.2676 12.5465 9.6241 9.2775 9.7589 5.4759 5.4968 6.0349 6.0551 6.3828 6.4441 6.4338 6.4645 6.4985 6.5149 6.5948 6.6689 6.6714 6.7182 9.2298 152.4828 0.3672 2.9018 0.0758 0.2695 3.1645 0.9322 0.8310 0.0776 1.2859 2.8222 2.1249 5.7034 15.3309 11.2863 20.5703 23.5775 5.5935 5.5247 16.2232 12.5517 4.5821 2.2519 9.8198 26.2449 80.8890 0.2210 64.0682 20.6380 21.7390 27.6727 0.6462 27.0395 17.8838 47.9873 1.0809 20.8245 1.8677 0.4751 0.1623 22.2023 12.7527 4.8337 14.4645 0.4575 10.4662 16.1673 10.5701 2.0145 10.9045 33.4702 82.4981 20.5474 19.2625 5.0254 28.7091 94.1592 1.3054 10.4976 7.2567 21.5382 14.3593 17.4215 5.0973 68.2104 25.1682 18.5433 2.9784 31.8291 91.2564 133.8420 46.2679 36.3255 24.2613 21.4279 9.3418 4.8635 50.5753 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