Gaussian 16 04-Jun-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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:24,26,13,17,22,23,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:27nC3C3C3C3C3C3HHHHNB4CHHHCHHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;s22;s24;s23;s26;/rC:-.4795,.7248,.7248;.8737,1.0267,.8685;1.4257,2.2575,.4993;.5251,3.218,-.0113;-.8322,2.9211,-.1618;-1.3394,1.6758,.1964;-.8531,-.2535,1.0129;1.5417,.2658,1.2614;-1.5073,3.6712,-.5611;-2.3959,1.4612,.0664;1.0188,4.5065,-.3838;3.0408,2.5259,.5834;.3863,5.1408,-1.5157;-.6131,5.5647,-1.297;1.0202,5.9644,-1.8597;.2867,4.4234,-2.3328;1.1864,5.4176,.7306;1.8014,6.2696,.4217;.2175,5.806,1.1005;1.6948,4.912,1.5506;3.2816,3.5454,1.2141;3.6498,2.7017,-.8804;3.7981,1.3392,1.3347;4.12,2.827,-1.9906;4.5329,2.9427,-2.9646;4.3743,.4508,1.9254;4.8877,-.3277,2.4388; NProcShared=9 Mem=22GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_CCH\H-\Me_CCH-H-.chk Chk=Me_CCH-H-.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=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 1/6=300,8=4,18=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=2,14=-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 1/6=300,8=4,18=20,19=15,26=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_CCH-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00490 0.00536 0.01036 0.01349 0.01687 0.01776 0.02116 0.02198 0.02484 0.02574 0.02763 0.03002 0.03193 0.03569 0.03837 0.04462 0.04609 0.05576 0.06066 0.06103 0.06224 0.06257 0.06458 0.07793 0.08585 0.08759 0.09221 0.10942 0.11817 0.11847 0.12303 0.12620 0.12892 0.13270 0.15530 0.16092 0.16292 0.16649 0.17159 0.17734 0.18575 0.18960 0.19204 0.19618 0.19871 0.20775 0.21824 0.22407 0.22736 0.24675 0.29321 0.29944 0.30109 0.33209 0.33421 0.33933 0.34310 0.35089 0.35560 0.35792 0.35925 0.36607 0.37906 0.38644 0.39748 0.41008 0.41060 0.43919 0.46517 0.47547 0.49228 0.51145 1.03938 1.04821 -9.10768438e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.63418 2.62077 2.05235 2.64303 2.05235 2.66829 3.09730 2.64107 2.70131 2.62967 2.05103 2.05193 2.72767 2.73855 2.31070 3.01426 3.01489 2.09269 2.06897 2.06353 2.06943 2.09265 2.05828 2.29071 2.29133 2.01126 2.01170 2.08595 2.09604 2.10110 2.14896 2.07461 2.05924 2.02914 2.11816 2.13442 2.11040 2.07921 2.09357 2.11342 2.08956 2.08020 2.07808 2.10894 2.09616 2.03669 1.98723 1.95910 1.93549 1.92454 1.94988 1.88267 1.85994 1.90904 1.99175 1.90022 1.91700 1.87176 1.89280 1.88731 1.91459 1.95660 1.91739 1.88909 1.88749 1.89719 3.15395 3.14513 3.13474 3.15112 3.14334 3.16012 3.13789 3.13761 -0.00368 -3.11504 3.12293 0.01157 -0.01529 3.13104 3.14132 0.00447 0.02554 -3.05915 3.13715 0.05246 -0.02913 3.11642 3.05498 -0.08266 -2.22069 1.97835 -0.14854 0.98128 -1.10287 3.05342 0.01165 -3.13402 -3.13392 0.00358 2.53407 -1.42263 -0.60361 1.72288 0.01135 -3.13494 -3.12618 0.01072 1.31585 -2.87719 -0.81368 -1.02318 1.06696 3.13048 2.89198 -1.29199 0.81938 -1.02857 1.07065 -3.10116 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00009 -0.00004 -0.00010 0.00006 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00005 0.00001 -0.00005 0.00003 -0.00004 0.00004 0.00005 0.00002 -0.00003 -0.00006 -0.00011 -0.00011 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00012 -0.00014 -0.00015 -0.00017 -0.00004 0.00000 -0.00005 -0.00001 -0.00008 -0.00008 -0.00008 -0.00003 -0.00004 -0.00003 0.00015 0.00016 0.00017 0.00013 0.00013 0.00014 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00001 -0.00006 -0.00010 0.00001 0.00007 -0.00008 -0.00007 0.00000 -0.00011 -0.00012 -0.00002 0.00004 -0.00002 0.00004 -0.00009 -0.00001 -0.00009 -0.00001 0.00013 0.00004 0.00008 -0.00002 -0.00015 -0.00016 -0.00005 -0.00007 0.00003 0.00000 0.00004 -0.00007 -0.00009 -0.00006 0.00004 0.00000 0.00006 0.00001 -0.00026 -0.00031 -0.00028 -0.00032 0.00008 0.00000 0.00012 0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00008 -0.00010 -0.00010 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00006 0.00002 0.00001 -0.00007 -0.00003 0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00009 -0.00008 -0.00002 0.00003 -0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00009 0.00007 0.00004 0.00002 -0.00009 -0.00014 -0.00008 -0.00013 -0.00008 -0.00010 -0.00002 -0.00010 -0.00012 -0.00004 0.00003 0.00000 0.00008 0.00005 -0.00038 -0.00045 -0.00043 -0.00049 0.00004 0.00000 0.00007 0.00003 -0.00010 -0.00011 -0.00010 0.00000 -0.00001 0.00000 0.00011 0.00012 0.00009 0.00003 0.00003 0.00001 2.63417 2.62077 2.05236 2.64304 2.05235 2.66827 3.09730 2.64106 2.70134 2.62967 2.05104 2.05193 2.72767 2.73854 2.31069 3.01428 3.01490 2.09269 2.06897 2.06353 2.06943 2.09266 2.05829 2.29071 2.29133 2.01126 2.01170 2.08596 2.09604 2.10109 2.14894 2.07463 2.05924 2.02914 2.11819 2.13440 2.11042 2.07919 2.09357 2.11341 2.08958 2.08019 2.07808 2.10895 2.09615 2.03666 1.98717 1.95913 1.93549 1.92447 1.94985 1.88272 1.86000 1.90904 1.99175 1.90023 1.91697 1.87174 1.89281 1.88733 1.91459 1.95662 1.91740 1.88908 1.88750 1.89715 3.15394 3.14510 3.13471 3.15110 3.14330 3.16010 3.13780 3.13753 -0.00370 -3.11501 3.12291 0.01160 -0.01534 3.13103 3.14128 0.00446 0.02563 -3.05908 3.13719 0.05249 -0.02922 3.11627 3.05491 -0.08278 -2.22077 1.97825 -0.14856 0.98118 -1.10299 3.05339 0.01169 -3.13402 -3.13384 0.00364 2.53369 -1.42308 -0.60403 1.72238 0.01139 -3.13494 -3.12611 0.01075 1.31575 -2.87730 -0.81378 -1.02318 1.06695 3.13048 2.89209 -1.29187 0.81948 -1.02854 1.07068 -3.10115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001725 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.139792e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3939 1.3869 1.0861 1.3986 1.0861 1.412 1.639 1.3976 1.4295 1.3916 1.0854 1.0858 1.4434 1.4492 1.2228 1.5951 1.5954 1.1074 1.0949 1.092 1.0951 1.1074 1.0892 1.2122 1.2125 1.0643 1.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.516 120.0943 120.3842 123.1261 118.8665 117.9856 116.261 121.3615 122.2934 120.9169 119.13 119.9527 121.0903 119.7228 119.1865 119.0655 120.8331 120.1009 116.6938 113.8599 112.2484 110.8952 110.2681 111.7201 107.8692 106.5668 109.38 114.1187 108.8746 109.8361 107.2438 108.4493 108.1351 109.6977 112.1047 109.8582 108.2368 108.1455 108.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 12 12 22 23 12 12 22 22 23 24 26 22 23 24 24 26 25 27 24 26 25 11 7 13 7 11 7 13 -1 -1 -1 -1 -2 -2 -2 180.708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2027 179.6073 180.546 180.1003 181.0616 179.7877 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.2109 -178.4789 178.9308 0.6629 -0.8762 179.3951 179.9846 0.2559 1.4633 -175.2764 179.7456 3.0059 -1.6689 178.5575 175.0377 -4.7359 -127.2359 113.3511 -8.5108 56.2231 -63.1899 174.9482 0.6677 -179.5663 -179.5606 0.2054 145.1918 -81.5106 -34.584 98.7136 0.6505 -179.6188 -179.1167 0.614 75.3925 -164.8511 -46.6204 -58.6239 61.1325 179.3631 165.698 -74.0256 46.9472 -58.9327 61.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 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 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No 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-0.00435 0.00115 0.00120 -0.00345 -0.00332 0.00239 0.00300 -0.00263 -0.00044 0.00223 -0.00675 0.00187 -0.00123 0.00599 0.00564 -0.00355 -0.00450 -0.01058 -0.00855 0.00354 -0.00378 0.00149 0.00117 -0.00352 -0.00365 0.00305 0.00236 1 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 2 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 3 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 4 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 5 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 1 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|2 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|3 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|4 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|5 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88472 0.23721 0.22188 0.18082 0.75203 0.53047 0.50538 0.45002 0.45030 0.17947 0.25139 0.35870 0.35326 0.02511 0.06713 0.00052 0.00558 0.01176 0.00558 0.01800 0.01828 1.10444 0.88469 0.23268 0.22742 0.17587 0.75569 0.52281 0.51589 0.43961 0.45470 0.17614 0.25106 0.36287 -0.14445 -0.07309 -0.03038 0.03662 0.00421 0.00981 0.00761 0.01643 0.02147 1.10458 0.88469 0.23907 0.21797 0.16326 0.76243 0.55180 0.50264 0.41238 0.50172 0.28770 0.17162 0.31053 0.06211 0.05084 -0.29048 -0.03222 0.00519 0.00960 0.00868 0.01341 0.01927 1.10453 0.88476 0.23430 0.20580 0.18253 0.75806 0.52952 0.49066 0.45535 0.41560 0.18009 0.11834 0.35102 0.36025 -0.09940 0.05416 0.09061 0.00700 0.01404 0.01219 0.03369 0.02972 1.10437 0.88471 0.23148 0.22637 0.18402 0.75077 0.51775 0.51338 0.45656 0.44218 0.18615 0.22593 0.37678 0.01664 -0.10017 0.11774 -0.00760 0.00415 0.00979 0.00795 0.01531 0.01902 1.10439 0.88474 0.22682 0.23072 0.18249 0.75219 0.51185 0.52202 0.45334 0.43741 0.25473 0.18997 0.35200 0.19581 0.08753 0.01463 -0.01342 0.00722 0.00544 0.01114 0.02042 0.01545 0.27340 0.50067 0.05257 -0.03512 0.00547 0.01235 0.00666 0.27316 0.48349 0.06330 -0.04625 0.00943 0.00906 0.00689 0.27378 0.49473 0.07591 -0.00162 0.00797 0.00979 0.00749 0.27339 0.50028 0.05095 -0.03610 0.01348 0.00495 0.00617 1.09533 0.89606 0.32487 0.23208 0.23556 0.84208 0.70888 0.55256 0.55793 0.68635 0.57506 0.30490 0.33263 -0.53834 0.03323 -0.13505 -0.07167 0.00681 0.00596 0.01068 0.00457 0.00677 1.13180 0.85511 0.16522 0.17062 0.16040 0.60109 0.39679 0.40071 0.39484 0.09644 0.08833 0.12159 0.10794 0.25382 0.03604 0.02775 0.04879 0.02495 0.02370 0.02369 0.02505 0.02064 1.10437 0.88494 0.21309 0.21825 0.20372 0.73856 0.50939 0.51817 0.49092 0.48896 0.30392 0.33437 0.23216 0.01579 -0.01037 0.02182 -0.04451 0.01628 0.01076 0.01685 0.00932 0.01558 0.27233 0.48986 0.10591 0.00148 0.01147 0.00570 0.00375 0.27346 0.48471 0.06902 0.00646 0.00733 0.00921 0.00455 0.27327 0.47660 0.05247 -0.00597 0.00480 0.00816 0.00828 1.10439 0.88490 0.21908 0.20939 0.20573 0.74121 0.51931 0.50141 0.49589 0.47642 0.32484 0.28330 0.25540 0.01300 0.03514 -0.02394 -0.00117 0.01096 0.01575 0.01733 0.00728 0.01669 0.27360 0.48862 0.06550 -0.02519 0.00756 0.00924 0.00427 0.27181 0.49037 0.10258 -0.00084 0.01080 0.00501 0.00468 0.27262 0.46511 0.06644 0.03628 0.00757 0.00650 0.00876 0.26065 0.52764 0.34553 -0.01381 0.00239 0.00623 0.00346 1.10494 0.88366 0.18217 0.16603 0.26098 0.79326 0.41926 0.40116 0.50674 0.60096 0.27887 0.30947 0.13285 0.21689 -0.01879 -0.02107 -0.14316 0.01208 0.01101 0.01451 0.00266 0.00266 1.10493 0.88366 0.19281 0.22651 0.19068 0.79210 0.43223 0.46826 0.42823 0.62490 0.27945 0.20555 0.28549 -0.08944 -0.09883 -0.08930 0.07758 0.00939 0.00538 0.00809 0.01236 0.00777 1.10452 0.88333 0.20181 0.19307 0.25494 0.75742 0.45413 0.45600 0.46138 0.57621 0.37127 0.40516 0.21711 -0.23088 0.04096 0.04951 0.04248 0.01088 0.00886 0.00698 0.00133 0.00131 0.26397 0.49204 0.03598 -0.06152 0.00870 0.00799 0.01280 1.10454 0.88331 0.20727 0.23302 0.20879 0.75937 0.45250 0.46009 0.45680 0.56595 0.34309 0.28462 0.35664 0.01163 0.03776 0.09598 0.07339 0.00462 0.00407 0.00709 0.00645 0.00714 0.26372 0.49167 0.03277 -0.05792 0.00913 0.01111 0.00919 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 C C C C C C H H H H N B C H H H C H H H H C C C H C H -0.612008 0.047897 0.043208 -0.412815 -0.183281 -0.446866 0.184004 0.200902 0.131953 0.186861 0.332738 -0.175328 -0.292340 0.109501 0.145268 0.182410 -0.312292 0.176382 0.115593 0.136721 -0.132095 -0.117133 0.042238 -0.267780 0.240035 -0.564116 0.240343 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.271345 -0.266838 -0.256161 -0.247684 -0.222606 0.073991 0.082957 0.084576 0.090028 0.095807 1.210293 1.149572 1.204446 1.130669 1.535722 0.118562 0.101658 0.088871 0.110452 0.119014 5.421968105791D+02 -13.9850 -10.5239 -1.7532 17.5899 -141.7782 -113.2548 -94.9127 -31.7710 -3.7297 -5.0005 -25.1296 3.3937 21.7359 -31.7710 -3.7297 -5.0005 -630.2367 -782.3789 -56.7156 -214.6070 -365.7147 -30.9703 -145.6619 -250.8576 -19.1714 -10.4904 -4180.0589 -5546.7213 -769.7368 -1490.5179 -170.4602 -1166.6248 126.6248 -173.0016 89.9235 -1752.9913 -695.5009 -1034.5416 -26.1407 -29.6695 -344.6756 Gaussian 16 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:24,26,13,17,22,23,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.4/rA:27nC3C3C3C3C3C3HHHHNB4CHHHCHHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s12;s22;s24;s23;s26;/rC:-.4819,.7284,.7353;.8714,1.0295,.8798;1.4254,2.2579,.5052;.5267,3.2173,-.0103;-.8306,2.9209,-.1627;-1.3399,1.6781,.2011;-.8567,-.2484,1.0268;1.5383,.2694,1.2761;-1.5029,3.6706,-.5676;-2.3961,1.4628,.0699;1.0222,4.5052,-.3833;3.0402,2.526,.5875;.3988,5.1348,-1.5228;-.605,5.5539,-1.3153;1.0321,5.9613,-1.8612;.3111,4.4168,-2.3409;1.1781,5.4185,.731;1.7877,6.2749,.4239;.2049,5.7994,1.0969;1.6878,4.9165,1.5523;3.2818,3.5417,1.2241;3.645,2.7108,-.8768;3.7997,1.3339,1.3274;4.1143,2.84,-1.987;4.5228,2.9607,-2.9624;4.3761,.4395,1.9087;4.8916,-.3422,2.4152; Me_CCH-H- Redundant internal coordinates found in file. (old form). Charge = -1 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3939 1.3869 1.0861 1.3986 1.0861 1.412 1.639 1.3976 1.4295 1.3916 1.0854 1.0858 1.4434 1.4492 1.2228 1.5951 1.5954 1.1074 1.0949 1.092 1.0951 1.1074 1.0892 1.2122 1.2125 1.0643 1.0645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.516 120.0943 120.3842 123.1261 118.8665 117.9856 116.261 121.3615 122.2934 120.9169 119.13 119.9527 121.0903 119.7228 119.1865 119.0655 120.8331 120.1009 116.6938 113.8599 112.2484 110.8952 110.2681 111.7201 107.8692 106.5668 109.38 114.1187 108.8746 109.8361 107.2438 108.4493 108.1351 109.6977 112.1047 109.8582 108.2368 108.1455 108.7008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 12 12 22 23 12 12 22 23 22 23 24 26 22 23 24 26 24 26 25 27 24 26 25 27 11 7 13 7 11 7 13 7 -1 -1 -1 -1 -2 -2 -2 -2 180.708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2027 179.6073 180.546 180.1003 181.0616 179.7877 179.7717 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.2109 -178.4789 178.9308 0.6629 -0.8762 179.3951 179.9846 0.2559 1.4633 -175.2764 179.7456 3.0059 -1.6689 178.5575 175.0377 -4.7359 -127.2359 113.3511 -8.5108 56.2231 -63.1899 174.9482 0.6677 -179.5663 -179.5606 0.2054 145.1918 -81.5106 -34.584 98.7136 0.6505 -179.6188 -179.1167 0.614 75.3925 -164.8511 -46.6204 -58.6239 61.1325 179.3631 165.698 -74.0256 46.9472 -58.9327 61.3436 -177.6836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00283 0.00628 0.00647 0.01079 0.01485 0.01730 0.01754 0.02189 0.02246 0.02527 0.02732 0.02929 0.03104 0.03416 0.03620 0.03670 0.04366 0.04608 0.05706 0.06094 0.06139 0.06201 0.06325 0.06438 0.07547 0.08721 0.08968 0.09526 0.10952 0.11670 0.11854 0.12175 0.12627 0.12740 0.13261 0.15828 0.16092 0.16459 0.16787 0.17208 0.17881 0.18787 0.19054 0.19264 0.19650 0.20068 0.20831 0.21805 0.22644 0.23433 0.24574 0.28994 0.29937 0.30004 0.33251 0.33393 0.33905 0.34235 0.35053 0.35496 0.35634 0.35784 0.36474 0.37971 0.38675 0.39763 0.41002 0.41109 0.43718 0.46590 0.47276 0.49526 0.51435 1.03898 1.04762 Angle between quadratic step and forces= 55.49 degrees. 1 2 0.00028996 0.00000004 0.00000003 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 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 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 2.63418 2.62077 2.05235 2.64303 2.05235 2.66829 3.09730 2.64107 2.70131 2.62967 2.05103 2.05193 2.72767 2.73855 2.31070 3.01426 3.01489 2.09269 2.06897 2.06353 2.06943 2.09265 2.05828 2.29071 2.29133 2.01126 2.01170 2.08595 2.09604 2.10110 2.14896 2.07461 2.05924 2.02914 2.11816 2.13442 2.11040 2.07921 2.09357 2.11342 2.08956 2.08020 2.07808 2.10894 2.09616 2.03669 1.98723 1.95910 1.93549 1.92454 1.94988 1.88267 1.85994 1.90904 1.99175 1.90022 1.91700 1.87176 1.89280 1.88731 1.91459 1.95660 1.91739 1.88909 1.88749 1.89719 3.15395 3.14513 3.13474 3.15112 3.14334 3.16012 3.13789 3.13761 -0.00368 -3.11504 3.12293 0.01157 -0.01529 3.13104 3.14132 0.00447 0.02554 -3.05915 3.13715 0.05246 -0.02913 3.11642 3.05498 -0.08266 -2.22069 1.97835 -0.14854 0.98128 -1.10287 3.05342 0.01165 -3.13402 -3.13392 0.00358 2.53407 -1.42263 -0.60361 1.72288 0.01135 -3.13494 -3.12618 0.01072 1.31585 -2.87719 -0.81368 -1.02318 1.06696 3.13048 2.89198 -1.29199 0.81938 -1.02857 1.07065 -3.10116 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00002 -0.00008 -0.00002 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00006 -0.00002 -0.00004 -0.00003 -0.00009 -0.00005 -0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00008 0.00010 0.00003 0.00006 -0.00009 -0.00012 -0.00011 -0.00015 -0.00009 -0.00011 -0.00004 -0.00007 -0.00009 -0.00001 0.00003 0.00001 0.00007 0.00004 -0.00021 -0.00029 -0.00024 -0.00033 0.00003 0.00000 0.00006 0.00003 -0.00012 -0.00014 -0.00012 -0.00001 -0.00003 -0.00002 0.00009 0.00008 0.00007 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00002 -0.00008 -0.00002 0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00006 -0.00002 -0.00004 -0.00003 -0.00009 -0.00005 -0.00002 0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00008 0.00010 0.00003 0.00006 -0.00009 -0.00012 -0.00011 -0.00015 -0.00009 -0.00011 -0.00004 -0.00007 -0.00009 -0.00001 0.00003 0.00001 0.00007 0.00004 -0.00021 -0.00029 -0.00024 -0.00033 0.00003 0.00000 0.00006 0.00003 -0.00012 -0.00014 -0.00012 -0.00001 -0.00003 -0.00002 0.00009 0.00008 0.00007 0.00000 -0.00001 -0.00002 2.63417 2.62077 2.05235 2.64304 2.05235 2.66828 3.09731 2.64106 2.70133 2.62967 2.05103 2.05193 2.72767 2.73855 2.31069 3.01428 3.01490 2.09269 2.06897 2.06353 2.06943 2.09265 2.05829 2.29071 2.29133 2.01126 2.01170 2.08596 2.09604 2.10109 2.14895 2.07462 2.05924 2.02914 2.11818 2.13440 2.11041 2.07919 2.09358 2.11341 2.08958 2.08019 2.07808 2.10894 2.09615 2.03667 1.98718 1.95910 1.93550 1.92446 1.94986 1.88272 1.85999 1.90904 1.99175 1.90023 1.91699 1.87174 1.89281 1.88733 1.91459 1.95661 1.91741 1.88908 1.88750 1.89716 3.15398 3.14511 3.13468 3.15110 3.14331 3.16009 3.13779 3.13755 -0.00370 -3.11501 3.12291 0.01160 -0.01533 3.13103 3.14129 0.00447 0.02562 -3.05905 3.13718 0.05252 -0.02921 3.11630 3.05487 -0.08280 -2.22078 1.97824 -0.14858 0.98121 -1.10296 3.05341 0.01169 -3.13402 -3.13386 0.00363 2.53386 -1.42292 -0.60385 1.72255 0.01139 -3.13494 -3.12612 0.01074 1.31573 -2.87733 -0.81380 -1.02320 1.06693 3.13046 2.89206 -1.29191 0.81945 -1.02857 1.07064 -3.10118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001242 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.233043e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 12 13 13 13 17 17 17 22 23 24 26 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 24 26 25 27 1.3939 1.3869 1.0861 1.3986 1.0861 1.412 1.639 1.3976 1.4295 1.3916 1.0854 1.0858 1.4434 1.4492 1.2228 1.5951 1.5954 1.1074 1.0949 1.092 1.0951 1.1074 1.0892 1.2122 1.2125 1.0643 1.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 3 21 21 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 23 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.516 120.0943 120.3842 123.1261 118.8665 117.9856 116.261 121.3615 122.2934 120.9169 119.13 119.9527 121.0903 119.7228 119.1865 119.0655 120.8331 120.1009 116.6938 113.8599 112.2484 110.8952 110.2681 111.7201 107.8692 106.5668 109.38 114.1187 108.8746 109.8361 107.2438 108.4493 108.1351 109.6977 112.1047 109.8582 108.2368 108.1455 108.7008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 12 12 22 23 12 12 22 22 23 24 26 22 23 24 24 26 25 27 24 26 25 11 7 13 7 11 7 13 -1 -1 -1 -1 -2 -2 -2 180.708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2027 179.6073 180.546 180.1003 181.0616 179.7877 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 23 21 22 23 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.2109 -178.4789 178.9308 0.6629 -0.8762 179.3951 179.9846 0.2559 1.4633 -175.2764 179.7456 3.0059 -1.6689 178.5575 175.0377 -4.7359 -127.2359 113.3511 -8.5108 56.2231 -63.1899 174.9482 0.6677 -179.5663 -179.5606 0.2054 145.1918 -81.5106 -34.584 98.7136 0.6505 -179.6188 -179.1167 0.614 75.3925 -164.8511 -46.6204 -58.6239 61.1325 179.3631 165.698 -74.0256 46.9472 -58.9327 61.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.393946 0.000000 2.455633 1.398633 0.000000 2.787084 2.386947 1.411998 0.000000 2.394771 2.749701 2.444349 1.397592 0.000000 1.386853 2.402350 2.841758 2.428641 1.391564 0.000000 1.086058 2.154257 3.429465 3.873015 3.385254 2.150940 0.000000 2.141109 1.086057 2.135713 3.371679 3.835614 3.379933 2.462890 0.000000 3.375822 3.835043 3.423643 2.153005 1.085359 2.141847 4.279942 4.920969 0.000000 2.155469 3.394147 3.927503 3.409918 2.151998 1.085833 2.492715 4.284647 2.465449 0.000000 4.216393 3.701162 2.449942 1.429470 2.447776 3.730170 5.302382 4.578423 2.665916 4.598566 0.000000 3.957113 2.651159 1.639020 2.674504 3.962533 4.478171 4.803728 2.796845 4.825390 5.563438 2.988622 0.000000 5.028996 4.780051 3.666440 2.445533 2.874454 4.236030 6.087289 5.727470 2.583226 4.881801 1.443422 4.270346 0.000000 5.244580 5.241022 4.277844 2.905754 2.883087 4.226342 6.262233 6.263772 2.216416 4.675950 2.148523 5.106470 1.107404 0.000000 6.034689 5.644609 4.412452 3.348262 3.949494 5.312799 7.104108 6.518962 3.653398 5.976502 2.074761 4.672276 1.094851 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7.099417 6.033626 6.554071 6.840124 5.234275 3.360014 3.667801 1.212519 4.583400 5.486850 0.000000 5.730905 4.516754 4.735351 6.132330 7.073659 6.914901 5.914303 3.593966 8.117228 7.865685 6.804470 3.872296 8.104925 8.882160 8.539190 8.139312 7.057758 7.575253 7.837279 6.217935 4.369714 4.659632 2.277037 5.487212 6.321628 1.064548 0.000000 0.8271612 0.6116940 0.4273127 1 -544.632927272 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.03D-14 1.19D-09 XBig12= 8.74D+01 2.64D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.03D-14 1.19D-09 XBig12= 9.24D+00 3.36D-01. 81 vectors produced by pass 2 Test12= 2.03D-14 1.19D-09 XBig12= 3.16D-01 5.16D-02. 81 vectors produced by pass 3 Test12= 2.03D-14 1.19D-09 XBig12= 4.13D-03 6.51D-03. 81 vectors produced by pass 4 Test12= 2.03D-14 1.19D-09 XBig12= 4.95D-05 7.11D-04. 81 vectors produced by pass 5 Test12= 2.03D-14 1.19D-09 XBig12= 4.41D-07 6.79D-05. 81 vectors produced by pass 6 Test12= 2.03D-14 1.19D-09 XBig12= 3.35D-09 4.00D-06. 38 vectors produced by pass 7 Test12= 2.03D-14 1.19D-09 XBig12= 2.49D-11 5.02D-07. 3 vectors produced by pass 8 Test12= 2.03D-14 1.19D-09 XBig12= 1.68D-13 4.20D-08. 3 vectors produced by pass 9 Test12= 2.03D-14 1.19D-09 XBig12= 9.86D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 611 with 84 vectors. Isotropic polarizability for W= 0.000000 194.72 Bohr**3. 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5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 13 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 1 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|2 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|3 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|4 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|5 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88472 0.23721 0.22188 0.18082 0.75203 0.53047 0.50538 0.45002 0.45030 0.17947 0.25139 0.35870 0.35326 0.02511 0.06713 0.00052 0.00558 0.01176 0.00558 0.01800 0.01828 1.10444 0.88469 0.23268 0.22742 0.17587 0.75569 0.52281 0.51589 0.43961 0.45470 0.17614 0.25106 0.36287 -0.14445 -0.07309 -0.03038 0.03662 0.00421 0.00981 0.00761 0.01643 0.02147 1.10458 0.88469 0.23907 0.21797 0.16326 0.76243 0.55180 0.50264 0.41238 0.50172 0.28770 0.17162 0.31053 0.06211 0.05084 -0.29048 -0.03222 0.00519 0.00960 0.00868 0.01341 0.01927 1.10453 0.88476 0.23430 0.20580 0.18253 0.75806 0.52952 0.49066 0.45535 0.41560 0.18009 0.11834 0.35102 0.36025 -0.09940 0.05416 0.09061 0.00700 0.01404 0.01219 0.03369 0.02972 1.10437 0.88471 0.23148 0.22637 0.18402 0.75077 0.51775 0.51338 0.45656 0.44218 0.18615 0.22593 0.37678 0.01664 -0.10017 0.11774 -0.00760 0.00415 0.00979 0.00795 0.01531 0.01902 1.10439 0.88474 0.22682 0.23072 0.18249 0.75219 0.51185 0.52202 0.45334 0.43741 0.25473 0.18997 0.35200 0.19581 0.08753 0.01463 -0.01342 0.00722 0.00544 0.01114 0.02042 0.01545 0.27340 0.50067 0.05257 -0.03512 0.00547 0.01235 0.00666 0.27316 0.48349 0.06330 -0.04625 0.00943 0.00906 0.00689 0.27378 0.49473 0.07591 -0.00162 0.00797 0.00979 0.00749 0.27339 0.50028 0.05095 -0.03610 0.01348 0.00495 0.00617 1.09533 0.89606 0.32487 0.23208 0.23556 0.84208 0.70888 0.55256 0.55793 0.68635 0.57506 0.30490 0.33263 -0.53834 0.03323 -0.13505 -0.07167 0.00681 0.00596 0.01068 0.00457 0.00677 1.13180 0.85511 0.16522 0.17062 0.16040 0.60109 0.39679 0.40071 0.39484 0.09644 0.08833 0.12159 0.10794 0.25382 0.03604 0.02775 0.04879 0.02495 0.02370 0.02369 0.02505 0.02064 1.10437 0.88494 0.21309 0.21825 0.20372 0.73856 0.50939 0.51817 0.49092 0.48896 0.30392 0.33437 0.23216 0.01579 -0.01037 0.02182 -0.04451 0.01628 0.01076 0.01685 0.00932 0.01558 0.27233 0.48986 0.10591 0.00148 0.01147 0.00570 0.00375 0.27346 0.48471 0.06902 0.00646 0.00733 0.00921 0.00455 0.27327 0.47660 0.05247 -0.00597 0.00480 0.00816 0.00828 1.10439 0.88490 0.21908 0.20939 0.20573 0.74121 0.51931 0.50141 0.49589 0.47642 0.32484 0.28330 0.25540 0.01300 0.03514 -0.02394 -0.00117 0.01096 0.01575 0.01733 0.00728 0.01669 0.27360 0.48862 0.06550 -0.02519 0.00756 0.00924 0.00427 0.27181 0.49037 0.10258 -0.00084 0.01080 0.00501 0.00468 0.27262 0.46511 0.06644 0.03628 0.00757 0.00650 0.00876 0.26065 0.52764 0.34553 -0.01381 0.00239 0.00623 0.00346 1.10494 0.88366 0.18217 0.16603 0.26098 0.79326 0.41926 0.40116 0.50674 0.60096 0.27887 0.30947 0.13285 0.21689 -0.01879 -0.02107 -0.14316 0.01208 0.01101 0.01451 0.00266 0.00266 1.10493 0.88366 0.19281 0.22651 0.19068 0.79210 0.43223 0.46826 0.42823 0.62490 0.27945 0.20555 0.28549 -0.08944 -0.09883 -0.08930 0.07758 0.00939 0.00538 0.00809 0.01236 0.00777 1.10452 0.88333 0.20181 0.19307 0.25494 0.75742 0.45413 0.45600 0.46138 0.57621 0.37127 0.40516 0.21711 -0.23088 0.04096 0.04951 0.04248 0.01088 0.00886 0.00698 0.00133 0.00131 0.26397 0.49204 0.03598 -0.06152 0.00870 0.00799 0.01280 1.10454 0.88331 0.20727 0.23302 0.20879 0.75937 0.45249 0.46009 0.45680 0.56595 0.34309 0.28462 0.35664 0.01163 0.03776 0.09598 0.07339 0.00462 0.00407 0.00709 0.00645 0.00714 0.26372 0.49167 0.03277 -0.05792 0.00913 0.01111 0.00919 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 C C C C C C H H H H N B C H H H C H H H H C C C H C H -0.612008 0.047897 0.043208 -0.412815 -0.183281 -0.446866 0.184004 0.200902 0.131953 0.186861 0.332738 -0.175328 -0.292340 0.109501 0.145268 0.182410 -0.312292 0.176382 0.115593 0.136721 -0.132095 -0.117133 0.042238 -0.267780 0.240035 -0.564116 0.240343 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 22 23 24 26 C C C C C C N B C C C C C C -0.428004 0.248799 0.043208 -0.412815 -0.051328 -0.260005 0.332738 -0.307423 0.144840 0.116404 -0.117133 0.042238 -0.027745 -0.323773 -1.00000 209.351 -4.599 205.964 3.699 -31.515 168.859 185.162 -3.415 189.380 3.131 -25.632 164.964 -8.2336 -0.0002 0.0002 0.0005 22.4663 48.1807 64.6364 74.3591 93.0990 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7417 71.9360 92.6103 116.4380 126.6556 138.6265 171.6133 232.5237 240.7167 288.5756 305.2019 343.3756 348.9675 356.3091 385.4973 422.5049 485.9620 508.8049 527.4807 556.6552 593.2012 630.3047 634.6023 638.4980 655.3390 668.6923 720.0346 763.3475 781.8843 814.9612 835.3875 865.7414 898.2537 968.1160 990.6742 1006.0971 1057.2253 1073.7131 1082.5190 1083.8861 1122.8484 1129.3702 1169.6485 1180.2788 1182.6504 1187.7077 1259.1012 1306.1629 1321.5626 1358.8165 1440.7863 1464.5298 1475.9918 1480.9620 1490.6711 1494.3270 1519.7683 1527.1062 1632.7928 1653.4998 2136.7704 2140.7102 2385.8864 2904.6219 2910.0022 3057.9046 3059.6773 3123.2979 3148.8480 3159.1890 3170.9231 3181.7336 3193.3695 3463.6194 3468.0089 3.5527 3.4036 4.1939 3.4060 4.0475 3.3570 2.3327 2.2858 1.9070 3.0538 1.0589 3.6268 3.4977 3.8773 3.3984 4.3583 3.4727 4.8377 4.2920 3.9696 3.2028 1.3827 4.8421 1.3501 1.3717 1.3638 3.2848 2.2299 2.6469 3.0482 3.1635 2.4985 1.6349 1.3825 3.1007 1.3274 1.6597 1.7808 1.4773 2.0598 1.2673 1.9663 1.9565 1.4429 1.3852 1.5983 3.3358 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