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 0 168.94609999999994 AuxInfo=1/0/N:25,27,12,16,24,23,2,4,3,7,5,9,11,20;21;22/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;;/rA:28nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0C2C2C2HC2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;s24;s25;s23;s27;/rC:.3334,.4873,.0645;1.4095,.356,.0862;2.2465,1.4392,-.147;1.9588,-.8895,.3643;3.6396,1.3073,-.1341;1.8099,2.4152,-.3328;3.3381,-1.0429,.3988;1.3158,-1.7412,.5576;4.1782,.0396,.1409;3.7642,-2.015,.6206;4.5228,2.5948,-.4262;6.1723,-.5569,-1.0858;5.7864,.0515,-1.9026;7.2594,-.447,-1.0555;5.9303,-1.6133,-1.2811;6.1152,-.8732,1.3095;5.9335,-1.9538,1.2107;7.1951,-.7212,1.381;5.6537,-.5226,2.234;5.6068,-.1007,.1829;5.836,2.5311,.6835;5.8799,1.7611,.5235;5.314,2.7085,-1.7531;4.0532,3.9312,.1999;3.6577,4.9661,.6758;3.3087,5.8816,1.0947;5.8771,2.8171,-2.8138;6.3743,2.9154,-3.751; NProcShared=9 Mem=22GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_CCH\TS1\Me_CCH-TS1.chk Chk=Me_CCH-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=4,10=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=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=4,11=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_CCH-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00571 0.00023 0.00201 0.00270 0.00418 0.00465 0.01041 0.01202 0.01419 0.01626 0.01736 0.01828 0.01992 0.02270 0.02340 0.02485 0.02725 0.02887 0.03336 0.03755 0.04235 0.04495 0.04746 0.04788 0.04840 0.04875 0.04908 0.05082 0.05676 0.06688 0.07103 0.07727 0.08295 0.08443 0.09555 0.09898 0.11075 0.12048 0.12263 0.12715 0.12793 0.13120 0.13432 0.15394 0.16803 0.17322 0.17935 0.18521 0.19010 0.19426 0.19737 0.22541 0.24642 0.25320 0.25810 0.28137 0.31505 0.31716 0.33426 0.33832 0.34078 0.34593 0.35134 0.35855 0.36127 0.36261 0.36335 0.36567 0.37395 0.39313 0.40885 0.40932 0.42895 0.46942 0.47853 0.50976 1.08237 1.08469 2.287569960e-11 0.00000000e+00 Linear search 1 2 0.00017372 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.04884 2.62408 2.62568 2.64437 2.05094 2.62356 2.04928 2.65414 3.00214 2.63450 2.04915 2.71447 3.23892 3.48250 2.92836 2.92765 2.05835 2.06545 2.08107 2.76301 2.07929 2.06522 2.06211 2.75439 3.61823 1.48907 2.27865 2.27875 2.01350 2.01337 2.09528 2.09940 2.08840 2.12326 2.08129 2.07859 2.09062 2.10067 2.09190 2.05849 2.06888 2.15581 2.10375 2.08760 2.09181 2.10158 2.06532 2.11602 1.85085 1.52096 2.09553 2.04446 1.73953 1.57358 1.66608 1.99009 2.02257 1.89354 1.90112 1.91687 1.89678 1.90717 1.94749 1.88115 1.89757 1.97622 1.89474 1.89746 1.91493 1.96912 2.00573 1.61873 1.95008 1.99626 1.90160 1.81763 2.94105 3.17223 3.11855 3.14431 3.14215 3.10065 3.15797 3.14433 3.14325 -3.13596 0.01680 0.02136 -3.10906 -3.13356 0.00560 -0.00774 3.13143 -0.01410 3.13153 3.11634 -0.02121 -0.01262 3.13676 3.13139 -0.00241 -0.00649 -3.12354 3.13085 0.01380 2.41799 2.71398 -1.91712 0.69594 -0.71933 -0.42333 1.22875 -2.44138 0.01983 3.13617 -3.12956 -0.01323 -1.66899 2.35091 0.38939 1.49735 -0.76594 -2.72745 0.55947 -1.53391 2.62842 0.87393 -3.11784 -0.94723 2.94911 -1.04267 1.12794 -1.23604 1.05537 -3.05720 1.27450 -0.99810 3.06242 -2.91855 1.09204 -1.13063 -0.84888 -3.12148 0.93905 -0.60609 0.21086 1.42931 2.24625 -2.65769 -1.84074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00021 -0.00020 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00026 -0.00003 -0.00028 -0.00027 -0.00004 0.00001 0.00003 0.00003 -0.00015 -0.00018 -0.00028 -0.00013 -0.00017 -0.00027 -0.00012 -0.00016 -0.00026 -0.00014 -0.00012 -0.00025 -0.00013 -0.00011 -0.00024 -0.00014 -0.00012 -0.00024 0.00001 -0.00008 0.00008 -0.00001 0.00009 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 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00021 -0.00020 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00006 0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 -0.00007 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00026 -0.00003 -0.00028 -0.00027 -0.00004 0.00001 0.00003 0.00003 -0.00015 -0.00018 -0.00028 -0.00013 -0.00017 -0.00027 -0.00012 -0.00016 -0.00026 -0.00014 -0.00012 -0.00025 -0.00013 -0.00011 -0.00024 -0.00014 -0.00012 -0.00024 0.00001 -0.00008 0.00008 -0.00001 0.00009 0.00000 2.04884 2.62408 2.62568 2.64437 2.05094 2.62356 2.04928 2.65413 3.00214 2.63450 2.04915 2.71448 3.23895 3.48250 2.92836 2.92765 2.05834 2.06545 2.08107 2.76300 2.07929 2.06522 2.06212 2.75440 3.61824 1.48907 2.27865 2.27876 2.01350 2.01337 2.09528 2.09940 2.08840 2.12325 2.08129 2.07859 2.09061 2.10067 2.09190 2.05849 2.06890 2.15579 2.10375 2.08761 2.09181 2.10159 2.06532 2.11601 1.85087 1.52098 2.09551 2.04447 1.73949 1.57359 1.66604 1.99009 2.02259 1.89354 1.90108 1.91689 1.89677 1.90719 1.94750 1.88115 1.89757 1.97623 1.89474 1.89746 1.91492 1.96912 2.00570 1.61875 1.95008 1.99647 1.90140 1.81761 2.94107 3.17222 3.11855 3.14432 3.14216 3.10064 3.15799 3.14433 3.14325 -3.13596 0.01679 0.02136 -3.10908 -3.13355 0.00561 -0.00772 3.13144 -0.01411 3.13148 3.11634 -0.02125 -0.01262 3.13676 3.13139 -0.00242 -0.00646 -3.12353 3.13092 0.01385 2.41800 2.71398 -1.91716 0.69592 -0.71936 -0.42337 1.22867 -2.44143 0.01982 3.13616 -3.12958 -0.01324 -1.66927 2.35065 0.38937 1.49707 -0.76620 -2.72749 0.55949 -1.53388 2.62845 0.87379 -3.11803 -0.94752 2.94898 -1.04284 1.12767 -1.23616 1.05521 -3.05746 1.27436 -0.99822 3.06218 -2.91868 1.09193 -1.13087 -0.84901 -3.12159 0.93880 -0.60607 0.21078 1.42939 2.24625 -2.65760 -1.84075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000921 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.926619e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 24 25 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 24 13 14 15 20 17 18 19 20 22 22 27 25 26 28 1.0842 1.3886 1.3894 1.3993 1.0853 1.3883 1.0844 1.4045 1.5887 1.3941 1.0844 1.4364 1.714 1.8429 1.5496 1.5492 1.0892 1.093 1.1013 1.4621 1.1003 1.0929 1.0912 1.4576 1.9147 0.788 1.2058 1.2059 1.0655 1.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 20 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 24 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 21 120.0508 120.2866 119.6564 121.6538 119.2491 119.0942 119.7835 120.3593 119.8571 117.9429 118.5381 123.5186 120.5359 119.6105 119.8521 120.4116 118.3339 121.2392 106.0457 87.1448 120.0651 117.1388 99.6675 90.1596 95.4592 114.0238 115.8846 108.492 108.9259 109.8288 108.6776 109.2727 111.5829 107.7818 108.7228 113.2293 108.5607 108.7164 109.7173 112.8221 114.9201 92.7465 111.7312 114.3771 108.9538 104.1427 168.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 11 11 24 23 11 11 24 23 24 25 27 23 24 25 27 25 26 28 27 25 26 12 1 1 12 12 1 1 -1 -1 -1 -1 -2 -2 -2 181.7557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6798 180.1559 180.0321 177.6541 180.9386 180.1567 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 24 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 9 12 12 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 24 21 22 23 24 5 20 5 20 12 16 22 12 16 22 20 20 20 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 21 11 21 11 -179.6771 0.9628 1.2241 -178.136 -179.5399 0.3211 -0.4432 179.4177 -0.8076 179.4236 178.5534 -1.2154 -0.7229 179.7233 179.4155 -0.1384 -0.3716 -178.9658 179.3848 0.7905 138.5407 155.4998 -109.843 39.8743 -41.2144 -24.2552 70.4019 -139.8807 1.1364 179.6892 -179.3108 -0.758 -95.6262 134.6971 22.3107 85.7918 -43.8849 -156.2714 32.0555 -87.8867 150.5972 50.0727 -178.6393 -54.2724 168.9714 -59.7406 64.6263 -70.8198 60.4682 -175.1649 73.0236 -57.1868 175.464 -167.2206 62.5691 -64.7801 -48.6371 -178.8474 53.8033 -34.7262 12.0815 81.8932 128.7009 -152.2745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No 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4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 0.27236 0.49452 0.02706 -0.04108 0.01433 0.00441 0.00577 1.10440 0.88470 0.23216 0.23627 0.17137 0.75424 0.52225 0.52990 0.43703 0.45470 0.24803 0.16196 0.36078 0.28533 0.08608 -0.01321 0.01972 0.00463 0.00440 0.01043 0.02230 0.01669 1.10444 0.88468 0.23613 0.23233 0.16722 0.75704 0.52950 0.52417 0.42668 0.45846 0.17266 0.24956 0.35934 -0.05661 0.01495 0.17141 0.04270 0.00396 0.01059 0.00514 0.01939 0.02085 1.10442 0.88470 0.23628 0.23247 0.16929 0.75647 0.53015 0.52410 0.43223 0.44599 0.19110 0.22752 0.35614 0.18149 0.00747 0.05658 0.01057 0.00410 0.00964 0.00656 0.01709 0.02191 1.10444 0.88470 0.23507 0.23004 0.16860 0.75359 0.53531 0.52955 0.43195 0.45008 0.19672 0.19309 0.36913 -0.23339 -0.35603 -0.10311 -0.00912 0.00412 0.00916 0.00691 0.01683 0.01748 0.27261 0.48699 0.03430 -0.06228 0.00573 0.01322 0.00581 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0.88491 0.22125 0.21213 0.20271 0.73702 0.52320 0.50788 0.48881 0.50093 0.33235 0.28792 0.23119 0.07494 0.02218 -0.01754 -0.03205 0.01661 0.01044 0.01287 0.02006 0.00478 0.27249 0.48141 0.07299 0.00772 0.00488 0.01276 0.00366 0.27286 0.48025 0.05129 0.00802 0.01279 0.00462 0.00377 0.27272 0.47709 0.03462 -0.00750 0.00602 0.00521 0.01010 1.09538 0.89603 0.24199 0.31492 0.23073 0.84017 0.56921 0.68516 0.55029 0.73541 0.33527 0.59423 0.34109 -0.39693 -0.04223 -0.03422 -0.05252 0.00798 0.00732 0.00789 0.00727 0.00385 0.25721 0.53410 0.12600 -0.05565 0.00193 0.01152 0.00260 0.23335 0.44763 0.21824 -0.01590 0.00192 0.02098 0.00140 1.10469 0.88372 0.20192 0.17538 0.25454 0.77525 0.45301 0.41993 0.49324 0.56621 0.27078 0.34477 0.12272 0.26440 -0.22053 -0.02371 -0.20172 0.00969 0.00881 0.01139 0.00210 0.00379 1.10468 0.88374 0.18834 0.25109 0.19275 0.77361 0.43699 0.48848 0.44211 0.58817 0.33492 0.13484 0.29941 -0.02455 -0.02363 -0.01481 0.02486 0.00562 0.00352 0.00837 0.00979 0.00827 1.10467 0.88314 0.19057 0.25325 0.19582 0.77651 0.43764 0.47328 0.44249 0.60274 0.33031 0.22142 0.31176 -0.02534 0.03667 0.10183 0.05000 0.00465 0.00241 0.00879 0.00812 0.00827 0.26119 0.48497 -0.00245 -0.07945 0.00765 0.01321 0.00802 1.10466 0.88314 0.19731 0.19112 0.25205 0.77486 0.43417 0.45295 0.46628 0.61676 0.29078 0.35954 0.22613 -0.12799 -0.01257 0.03725 0.05124 0.01076 0.00979 0.00725 0.00232 0.00212 0.26126 0.48474 0.00147 -0.07247 0.00837 0.00723 0.01323 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 H C C C C H C H C H B C H H H C H H H N H H C C C H C H 0.222626 -0.534178 -0.334588 -0.406292 0.564875 0.243621 -0.194975 0.227779 -0.045291 0.185407 -0.389619 -0.405754 0.150606 0.189621 0.167267 -0.346959 0.144103 0.166399 0.201744 0.061720 0.122289 0.092381 0.079639 -0.116553 -0.418987 0.306862 -0.229914 0.296170 0.00000 ./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 -0.363400 -0.357693 -0.338631 -0.331325 -0.308763 0.009782 0.038820 0.047375 0.048665 0.049503 1.236198 1.190129 1.299075 1.157525 1.557104 0.995412 0.160032 0.338984 0.177188 0.964406 5.426755043053D+02 1.0599 -2.3619 0.7476 2.6946 -67.5907 -83.1058 -82.3100 -12.6909 0.6639 1.4753 10.0782 -5.4370 -4.6412 -12.6909 0.6639 1.4753 -923.2499 -265.4390 23.1563 -376.1546 -160.0535 2.8910 -322.5247 -84.6291 42.8284 -2.7534 -9319.6270 -2305.2341 -585.8925 -1531.0332 176.1824 -1271.5468 371.1635 155.2401 116.8561 -2343.4922 -1572.1062 -520.1915 -12.0502 178.6131 -309.3494 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 0 168.94609999999994 AuxInfo=1/0/N:25,27,12,16,24,23,2,4,3,7,5,9,11,20;21;22/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;;/rA:28nHC3C3C3C3HC3HC3HBCHHHCHHHNH0H0C2C2C2HC2H/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;;s12;s12;s12;;s16;s16;s16;s9s12s16;;;s11;s11;s24;s25;s23;s27;/rC:.3335,.4846,.0672;1.4096,.3546,.0879;2.2457,1.4389,-.1439;1.9598,-.8909,.3645;3.6388,1.3078,-.1317;1.809,2.415,-.3292;3.3393,-1.0435,.3978;1.3176,-1.7434,.5566;4.1782,.04,.1411;3.7657,-2.0158,.6184;4.5247,2.5946,-.42;6.1651,-.5622,-1.0917;5.7804,.0473,-1.9084;7.2531,-.4609,-1.0662;5.9135,-1.617,-1.2841;6.1206,-.8679,1.3052;5.9324,-1.9482,1.2153;7.2019,-.7214,1.3661;5.6688,-.5094,2.2315;5.6074,-.0992,.1781;5.8258,2.5332,.694;5.8723,1.7651,.5246;5.3213,2.7079,-1.7444;4.0506,3.9325,.2007;3.6515,4.9689,.6706;3.3008,5.8865,1.0832;5.8898,2.816,-2.8022;6.3933,2.9126,-3.7362; Me_CCH-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 24 25 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 24 13 14 15 20 17 18 19 20 22 22 27 25 26 28 1.0842 1.3886 1.3894 1.3993 1.0853 1.3883 1.0844 1.4045 1.5887 1.3941 1.0844 1.4364 1.714 1.8429 1.5496 1.5492 1.0892 1.093 1.1013 1.4621 1.1003 1.0929 1.0912 1.4576 1.9147 0.788 1.2058 1.2059 1.0655 1.0654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 20 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 24 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 21 120.0508 120.2866 119.6564 121.6538 119.2491 119.0942 119.7835 120.3593 119.8571 117.9429 118.5381 123.5186 120.5359 119.6105 119.8521 120.4116 118.3339 121.2392 106.0457 87.1448 120.0651 117.1388 99.6675 90.1596 95.4592 114.0238 115.8846 108.492 108.9259 109.8288 108.6776 109.2727 111.5829 107.7818 108.7228 113.2293 108.5607 108.7164 109.7173 112.8221 114.9201 92.7465 111.7312 114.3771 108.9538 104.1427 168.5099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 11 11 24 23 11 11 24 23 23 24 25 27 23 24 25 27 27 25 26 28 27 25 26 28 12 1 1 12 12 1 1 12 -1 -1 -1 -1 -2 -2 -2 -2 181.7557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6798 180.1559 180.0321 177.6541 180.9386 180.1567 180.0952 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 24 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 9 12 12 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 24 21 22 23 24 5 20 5 20 12 16 22 12 16 22 20 20 20 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 21 11 21 11 21 -179.6771 0.9628 1.2241 -178.136 -179.5399 0.3211 -0.4432 179.4177 -0.8076 179.4236 178.5534 -1.2154 -0.7229 179.7233 179.4155 -0.1384 -0.3716 -178.9658 179.3848 0.7905 138.5407 155.4998 -109.843 39.8743 -41.2144 -24.2552 70.4019 -139.8807 1.1364 179.6892 -179.3108 -0.758 -95.6262 134.6971 22.3107 85.7918 -43.8849 -156.2714 32.0555 -87.8867 150.5972 50.0727 -178.6393 -54.2724 168.9714 -59.7406 64.6263 -70.8198 60.4682 -175.1649 73.0236 -57.1868 175.464 -167.2206 62.5691 -64.7801 -48.6371 -178.8474 53.8033 -34.7262 12.0815 81.8932 128.7009 -152.2745 -105.4668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00568 0.00026 0.00211 0.00259 0.00419 0.00472 0.01031 0.01246 0.01436 0.01666 0.01750 0.01818 0.01998 0.02272 0.02409 0.02521 0.02750 0.02903 0.03307 0.03659 0.04214 0.04459 0.04758 0.04787 0.04823 0.04845 0.04877 0.05060 0.05491 0.06375 0.07210 0.07331 0.08378 0.08427 0.09546 0.09902 0.11124 0.11980 0.12295 0.12703 0.12805 0.13291 0.13648 0.15380 0.17017 0.17213 0.17858 0.18527 0.19053 0.19444 0.19819 0.22724 0.24588 0.25356 0.25916 0.28163 0.31455 0.31625 0.33379 0.33763 0.33999 0.34497 0.35129 0.35828 0.36012 0.36195 0.36227 0.36425 0.37381 0.39259 0.40912 0.40927 0.42658 0.46954 0.47887 0.51081 1.08014 1.08291 R13 R14 R25 A46 D27 1 -0.63102 -0.41883 -0.40261 0.22168 0.18617 D23 D26 A26 D35 D38 Angle between quadratic step and forces= 78.38 degrees. 1 2 0.00010281 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.04884 2.62408 2.62568 2.64437 2.05094 2.62356 2.04928 2.65414 3.00214 2.63450 2.04915 2.71447 3.23892 3.48250 2.92836 2.92765 2.05835 2.06545 2.08107 2.76301 2.07929 2.06522 2.06211 2.75439 3.61823 1.48907 2.27865 2.27875 2.01350 2.01337 2.09528 2.09940 2.08840 2.12326 2.08129 2.07859 2.09062 2.10067 2.09190 2.05849 2.06888 2.15581 2.10375 2.08760 2.09181 2.10158 2.06532 2.11602 1.85085 1.52096 2.09553 2.04446 1.73953 1.57358 1.66608 1.99009 2.02257 1.89354 1.90112 1.91687 1.89678 1.90717 1.94749 1.88115 1.89757 1.97622 1.89474 1.89746 1.91493 1.96912 2.00573 1.61873 1.95008 1.99626 1.90160 1.81763 2.94105 3.17223 3.11855 3.14431 3.14215 3.10065 3.15797 3.14433 3.14325 -3.13596 0.01680 0.02136 -3.10906 -3.13356 0.00560 -0.00774 3.13143 -0.01410 3.13153 3.11634 -0.02121 -0.01262 3.13676 3.13139 -0.00241 -0.00649 -3.12354 3.13085 0.01380 2.41799 2.71398 -1.91712 0.69594 -0.71933 -0.42333 1.22875 -2.44138 0.01983 3.13617 -3.12956 -0.01323 -1.66899 2.35091 0.38939 1.49735 -0.76594 -2.72745 0.55947 -1.53391 2.62842 0.87393 -3.11784 -0.94723 2.94911 -1.04267 1.12794 -1.23604 1.05537 -3.05720 1.27450 -0.99810 3.06242 -2.91855 1.09204 -1.13063 -0.84888 -3.12148 0.93905 -0.60609 0.21086 1.42931 2.24625 -2.65769 -1.84074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00001 -0.00001 -0.00014 -0.00013 0.00000 -0.00014 -0.00013 0.00000 0.00002 0.00003 0.00002 -0.00015 -0.00017 -0.00023 -0.00013 -0.00016 -0.00022 -0.00013 -0.00015 -0.00021 -0.00013 -0.00012 -0.00019 -0.00012 -0.00011 -0.00018 -0.00012 -0.00011 -0.00018 -0.00001 -0.00072 0.00004 -0.00068 0.00004 -0.00068 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 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00012 -0.00011 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 0.00000 -0.00014 -0.00013 0.00000 0.00002 0.00003 0.00002 -0.00015 -0.00017 -0.00023 -0.00013 -0.00016 -0.00022 -0.00013 -0.00015 -0.00021 -0.00013 -0.00012 -0.00019 -0.00012 -0.00011 -0.00018 -0.00012 -0.00011 -0.00018 -0.00001 -0.00072 0.00004 -0.00068 0.00004 -0.00068 2.04884 2.62408 2.62568 2.64437 2.05094 2.62356 2.04928 2.65413 3.00214 2.63450 2.04915 2.71447 3.23891 3.48256 2.92836 2.92765 2.05834 2.06545 2.08107 2.76300 2.07929 2.06522 2.06212 2.75440 3.61820 1.48907 2.27865 2.27876 2.01350 2.01337 2.09528 2.09940 2.08840 2.12326 2.08129 2.07859 2.09061 2.10067 2.09190 2.05849 2.06889 2.15580 2.10375 2.08761 2.09181 2.10158 2.06532 2.11602 1.85088 1.52096 2.09552 2.04446 1.73947 1.57360 1.66608 1.99008 2.02258 1.89354 1.90109 1.91689 1.89678 1.90718 1.94749 1.88115 1.89757 1.97622 1.89475 1.89746 1.91492 1.96912 2.00571 1.61874 1.95008 1.99638 1.90149 1.81761 2.94113 3.17223 3.11855 3.14432 3.14216 3.10064 3.15799 3.14433 3.14325 -3.13596 0.01680 0.02136 -3.10906 -3.13355 0.00561 -0.00773 3.13144 -0.01410 3.13151 3.11634 -0.02123 -0.01262 3.13676 3.13139 -0.00242 -0.00647 -3.12353 3.13088 0.01383 2.41803 2.71397 -1.91713 0.69594 -0.71930 -0.42336 1.22872 -2.44139 0.01983 3.13616 -3.12957 -0.01324 -1.66913 2.35078 0.38939 1.49721 -0.76607 -2.72745 0.55949 -1.53388 2.62843 0.87379 -3.11802 -0.94746 2.94897 -1.04283 1.12772 -1.23616 1.05522 -3.05741 1.27438 -0.99821 3.06224 -2.91867 1.09193 -1.13080 -0.84900 -3.12159 0.93886 -0.60609 0.21014 1.42934 2.24558 -2.65765 -1.84142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000561 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.666993e-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 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 12 12 12 12 16 16 16 16 20 21 23 24 25 27 2 3 4 5 6 7 8 9 11 9 10 20 21 22 23 24 13 14 15 20 17 18 19 20 22 22 27 25 26 28 1.0842 1.3886 1.3894 1.3993 1.0853 1.3883 1.0844 1.4045 1.5887 1.3941 1.0844 1.4364 1.714 1.8429 1.5496 1.5492 1.0892 1.093 1.1013 1.4621 1.1003 1.0929 1.0912 1.4576 1.9147 0.788 1.2058 1.2059 1.0655 1.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 5 21 21 22 22 23 13 13 13 14 14 15 17 17 17 18 18 19 9 9 9 12 12 16 11 20 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 20 20 21 22 23 24 23 24 23 24 24 14 15 20 15 20 20 18 19 20 19 20 20 12 16 22 16 22 22 20 21 120.0508 120.2866 119.6564 121.6538 119.2491 119.0942 119.7835 120.3593 119.8571 117.9429 118.5381 123.5186 120.5359 119.6105 119.8521 120.4116 118.3339 121.2392 106.0457 87.1448 120.0651 117.1388 99.6675 90.1596 95.4592 114.0238 115.8846 108.492 108.9259 109.8288 108.6776 109.2727 111.5829 107.7818 108.7228 113.2293 108.5607 108.7164 109.7173 112.8221 114.9201 92.7465 111.7312 114.3771 108.9538 104.1427 168.5099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 11 11 24 23 11 11 24 23 24 25 27 23 24 25 27 25 26 28 27 25 26 12 1 1 12 12 1 1 -1 -1 -1 -1 -2 -2 -2 181.7557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6798 180.1559 180.0321 177.6541 180.9386 180.1567 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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 3 9 9 9 9 4 4 10 10 5 5 5 7 7 7 5 23 24 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 9 12 12 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 20 20 20 20 20 20 22 22 22 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 20 7 20 21 22 23 24 21 22 23 24 5 20 5 20 12 16 22 12 16 22 20 20 20 9 16 22 9 16 22 9 16 22 9 12 22 9 12 22 9 12 22 11 21 11 21 11 -179.6771 0.9628 1.2241 -178.136 -179.5399 0.3211 -0.4432 179.4177 -0.8076 179.4236 178.5534 -1.2154 -0.7229 179.7233 179.4155 -0.1384 -0.3716 -178.9658 179.3848 0.7905 138.5407 155.4998 -109.843 39.8743 -41.2144 -24.2552 70.4019 -139.8807 1.1364 179.6892 -179.3108 -0.758 -95.6262 134.6971 22.3107 85.7918 -43.8849 -156.2714 32.0555 -87.8867 150.5972 50.0727 -178.6393 -54.2724 168.9714 -59.7406 64.6263 -70.8198 60.4682 -175.1649 73.0236 -57.1868 175.464 -167.2206 62.5691 -64.7801 -48.6371 -178.8474 53.8033 -34.7262 12.0815 81.8932 128.7009 -152.2745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.084202 0.000000 2.147452 1.388603 0.000000 2.150707 1.389450 2.401689 0.000000 3.412075 2.434300 1.399339 2.810615 0.000000 2.461892 2.139823 1.085311 3.381334 2.147787 0.000000 3.388161 2.402998 2.766159 1.388328 2.428698 3.851204 0.000000 2.484341 2.151664 3.387999 1.084430 3.895029 4.280010 2.145339 0.000000 3.871050 2.786868 2.402648 2.416151 1.404508 3.387454 1.394119 3.396488 0.000000 4.282066 3.383965 3.850495 2.142658 3.409553 4.935466 1.084361 2.463986 2.150434 0.000000 4.717617 3.870291 2.570239 4.398078 1.588665 2.723134 3.912746 5.482455 2.638328 4.786455 0.000000 6.037103 4.984603 4.501629 4.462404 3.286456 5.331105 3.230378 5.254552 2.414618 3.285534 3.620415 0.000000 5.810583 4.814861 4.188575 4.543474 3.054812 4.885855 3.530898 5.403626 2.601454 3.834094 3.206333 1.089230 0.000000 7.075264 6.011869 5.434512 5.500052 4.130931 6.200935 4.219040 6.285561 3.341180 4.173460 4.146965 1.092990 1.770945 0.000000 6.113896 5.104360 4.908311 4.344767 3.880298 5.832311 3.127987 4.952460 2.790743 2.896887 4.518032 1.101254 1.782499 1.782782 0.000000 6.070667 5.016915 4.736670 4.265884 3.599642 5.660231 2.930820 4.939245 2.439713 2.708350 4.184662 2.416692 3.358568 2.659222 2.703354 0.000000 6.211668 5.198965 5.187650 4.197988 4.204352 6.198829 2.865445 4.666082 2.860791 2.248437 5.029186 2.701417 3.709816 3.026857 2.521330 1.100311 0.000000 7.093480 6.028442 5.613511 5.339638 4.365434 6.464873 3.995118 6.027041 3.350122 3.747302 4.620967 2.672349 3.651581 2.446806 3.079858 1.092867 1.771866 0.000000 5.842756 4.845779 4.599542 4.169841 3.606594 5.477850 3.012281 4.822951 2.625495 2.914270 4.239542 3.360485 4.178608 3.658859 3.694021 1.091224 1.781087 1.773228 0.000000 5.307291 4.223159 3.710876 3.737160 2.439471 4.583261 2.466578 4.609649 1.436433 2.694264 2.964191 1.462121 2.098729 2.094603 2.129588 1.457562 2.144822 2.083539 2.094870 0.000000 5.895415 4.961509 3.836341 5.174923 2.639463 4.146755 4.366185 6.215525 3.039194 4.994390 1.713962 3.589717 3.599243 3.755056 4.598371 3.468126 4.512945 3.596970 3.412637 2.691456 0.000000 5.703266 4.700557 3.702120 4.731553 2.372407 4.202526 3.784195 5.749406 2.448046 4.329190 1.842858 2.848639 2.979704 3.064700 3.835554 2.757430 3.777499 2.942605 2.851001 1.914684 0.787982 0.000000 5.753493 4.918937 3.692073 5.357099 2.718798 3.797916 4.752919 6.413875 3.461145 5.506029 1.549622 3.439748 2.704915 3.772686 4.389464 4.767055 5.550947 4.997256 5.126343 3.414358 2.496205 2.518100 0.000000 5.071804 4.448484 3.097597 5.259672 2.677571 2.758320 5.030462 6.309674 3.895062 5.969785 1.549246 5.132655 4.747138 5.582370 6.039206 5.343054 6.257274 5.740024 5.145182 4.321927 2.313574 2.849728 2.626334 0.000000 5.610848 5.163000 3.885953 6.106765 3.747974 3.303955 6.026623 7.107320 4.985113 6.985794 2.754852 6.325902 5.950225 6.743169 7.232633 6.369192 7.303780 6.743046 6.042932 5.454701 3.265056 3.900940 3.705708 1.205865 0.000000 6.246388 5.930317 4.732915 6.946094 4.749191 4.033741 6.963902 7.900958 5.986551 7.929599 3.820263 7.383815 7.013861 7.780111 8.290519 7.322716 8.265931 7.678776 6.916169 6.478328 4.215648 4.889845 4.709674 2.271359 1.065497 0.000000 6.673955 5.872239 4.716270 6.262164 3.804428 4.788460 5.625055 7.278388 4.393094 6.289634 2.754552 3.796599 2.911487 3.950993 4.685811 5.522208 6.232223 5.622307 6.037011 4.178601 3.508269 3.488915 1.205808 3.694175 4.658919 5.588165 0.000000 7.555269 6.782609 5.681511 7.137126 4.811995 5.733298 6.485961 8.115968 5.309635 7.082125 3.819684 4.372612 3.453481 4.387300 5.173019 6.307250 6.953969 6.316151 6.917243 5.001038 4.482521 4.443272 2.271236 4.693381 5.582645 6.452488 1.065429 0.000000 0.7968373 0.6006569 0.4309262 1 -545.094251830 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.00D-14 1.15D-09 XBig12= 9.17D+01 2.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.00D-14 1.15D-09 XBig12= 8.65D+00 2.68D-01. 84 vectors produced by pass 2 Test12= 2.00D-14 1.15D-09 XBig12= 3.14D-01 7.78D-02. 84 vectors produced by pass 3 Test12= 2.00D-14 1.15D-09 XBig12= 3.81D-03 5.26D-03. 84 vectors produced by pass 4 Test12= 2.00D-14 1.15D-09 XBig12= 3.26D-05 4.82D-04. 84 vectors produced by pass 5 Test12= 2.00D-14 1.15D-09 XBig12= 2.62D-07 4.54D-05. 84 vectors produced by pass 6 Test12= 2.00D-14 1.15D-09 XBig12= 2.03D-09 3.31D-06. 32 vectors produced by pass 7 Test12= 2.00D-14 1.15D-09 XBig12= 1.51D-11 4.50D-07. 3 vectors produced by pass 8 Test12= 2.00D-14 1.15D-09 XBig12= 1.13D-13 4.80D-08. 3 vectors produced by pass 9 Test12= 2.00D-14 1.15D-09 XBig12= 7.21D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 626 with 87 vectors. Isotropic polarizability for W= 0.000000 185.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.363400 -0.357693 -0.338631 -0.331325 -0.308763 0.009782 0.038820 0.047375 0.048665 0.049503 1.236198 1.190129 1.299075 1.157525 1.557104 0.995411 0.160032 0.338984 0.177188 0.964406 5.426755047410D+02 PT7964S 2021-06-04T02:55:10.000 -10.29104 -10.29060 -10.28831 -10.28443 -10.28325 -10.28176 -10.27260 -10.27186 -6.89007 -1.05015 -0.95581 -0.86523 -0.84916 -0.84650 -0.84379 -0.81413 -0.75184 -0.72452 -0.68751 -0.66812 -0.63064 -0.61717 -0.60594 -0.58313 -0.56370 -0.55736 -0.53427 -0.52876 -0.52288 -0.51447 -0.49716 -0.48621 -0.47660 -0.45953 -0.45375 -0.43403 -0.42754 -0.38253 -0.36887 -0.36340 -0.35769 -0.33863 -0.33132 -0.30876 0.00978 0.03882 0.04738 0.04866 0.04950 0.05417 0.05575 0.06386 0.06565 0.07276 0.07516 0.08278 0.08581 0.08726 0.09058 0.09881 0.10367 0.10541 0.11059 0.11318 0.11911 0.12162 0.13299 0.13639 0.14095 0.15144 0.15387 0.16386 0.16490 0.16558 0.16945 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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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 0.27236 0.49452 0.02706 -0.04108 0.01433 0.00441 0.00577 1.10440 0.88470 0.23216 0.23627 0.17137 0.75424 0.52225 0.52990 0.43703 0.45470 0.24803 0.16196 0.36078 0.28533 0.08608 -0.01321 0.01972 0.00463 0.00440 0.01043 0.02230 0.01669 1.10444 0.88468 0.23613 0.23233 0.16722 0.75704 0.52950 0.52417 0.42668 0.45846 0.17266 0.24956 0.35934 -0.05661 0.01495 0.17141 0.04270 0.00396 0.01059 0.00514 0.01939 0.02085 1.10442 0.88470 0.23628 0.23247 0.16929 0.75647 0.53015 0.52410 0.43223 0.44599 0.19110 0.22752 0.35614 0.18149 0.00747 0.05658 0.01057 0.00410 0.00964 0.00656 0.01709 0.02191 1.10444 0.88470 0.23507 0.23004 0.16860 0.75359 0.53531 0.52955 0.43195 0.45008 0.19672 0.19309 0.36913 -0.23339 -0.35603 -0.10311 -0.00912 0.00412 0.00916 0.00691 0.01683 0.01748 0.27261 0.48699 0.03430 -0.06228 0.00573 0.01322 0.00581 1.10437 0.88469 0.23854 0.22801 0.17563 0.75310 0.53093 0.51510 0.44432 0.44569 0.16229 0.22722 0.36928 -0.00708 -0.00458 0.03498 0.03630 0.00404 0.01042 0.00518 0.01638 0.02015 0.27242 0.49398 0.02437 -0.04304 0.00788 0.01060 0.00601 1.10450 0.88473 0.20518 0.23861 0.18138 0.75608 0.48930 0.53396 0.45476 0.39914 0.05263 0.20804 0.36726 0.07914 0.19384 -0.19163 -0.00729 0.00639 0.01152 0.01138 0.03187 0.03449 0.27244 0.49067 0.05114 -0.02484 0.00610 0.01277 0.00631 1.13270 0.85414 0.11606 0.19534 0.13905 0.65460 0.29150 0.43880 0.34176 0.39615 0.08186 0.01433 0.06282 0.33372 0.04292 0.08767 0.06376 0.02449 0.03165 0.03071 0.02752 0.02806 1.10438 0.88486 0.21978 0.21898 0.19619 0.74017 0.51972 0.52033 0.47815 0.48338 0.31575 0.32507 0.20532 0.10266 0.04310 0.01357 -0.03014 0.01567 0.01075 0.01663 0.01730 0.00414 0.27250 0.46641 0.05378 0.03409 0.00554 0.00813 0.00894 0.27312 0.48084 0.05142 -0.01619 0.01293 0.00484 0.00342 0.27201 0.48119 0.06167 -0.00290 0.00476 0.01232 0.00369 1.10437 0.88491 0.22125 0.21213 0.20271 0.73702 0.52320 0.50788 0.48881 0.50093 0.33235 0.28792 0.23119 0.07494 0.02218 -0.01754 -0.03205 0.01661 0.01044 0.01287 0.02006 0.00478 0.27249 0.48141 0.07299 0.00772 0.00488 0.01276 0.00366 0.27286 0.48025 0.05129 0.00802 0.01279 0.00462 0.00377 0.27272 0.47709 0.03462 -0.00750 0.00602 0.00521 0.01010 1.09538 0.89603 0.24199 0.31492 0.23073 0.84017 0.56921 0.68516 0.55029 0.73541 0.33527 0.59423 0.34109 -0.39693 -0.04223 -0.03422 -0.05252 0.00798 0.00732 0.00789 0.00727 0.00385 0.25721 0.53410 0.12600 -0.05565 0.00193 0.01152 0.00260 0.23335 0.44763 0.21824 -0.01590 0.00192 0.02098 0.00140 1.10469 0.88372 0.20192 0.17538 0.25454 0.77525 0.45301 0.41993 0.49324 0.56621 0.27078 0.34477 0.12272 0.26440 -0.22053 -0.02371 -0.20172 0.00969 0.00881 0.01139 0.00210 0.00379 1.10468 0.88374 0.18834 0.25109 0.19275 0.77361 0.43699 0.48848 0.44211 0.58817 0.33492 0.13484 0.29941 -0.02455 -0.02363 -0.01481 0.02486 0.00562 0.00352 0.00837 0.00979 0.00827 1.10467 0.88314 0.19057 0.25325 0.19582 0.77651 0.43764 0.47328 0.44249 0.60274 0.33031 0.22142 0.31176 -0.02534 0.03667 0.10183 0.05000 0.00465 0.00241 0.00879 0.00812 0.00827 0.26119 0.48497 -0.00245 -0.07945 0.00765 0.01321 0.00802 1.10466 0.88314 0.19731 0.19112 0.25205 0.77486 0.43417 0.45295 0.46628 0.61676 0.29078 0.35954 0.22613 -0.12799 -0.01257 0.03725 0.05124 0.01076 0.00979 0.00725 0.00232 0.00212 0.26126 0.48474 0.00147 -0.07247 0.00837 0.00723 0.01323 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 H C C C C H C H C H B C H H H C H H H N H H C C C H C H 0.222626 -0.534178 -0.334588 -0.406292 0.564875 0.243621 -0.194975 0.227779 -0.045291 0.185407 -0.389619 -0.405754 0.150606 0.189621 0.167267 -0.346959 0.144103 0.166399 0.201744 0.061720 0.122289 0.092381 0.079639 -0.116552 -0.418987 0.306862 -0.229914 0.296170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 16 20 23 24 25 27 C C C C C C B C C N C C C C -0.311552 -0.090967 -0.178513 0.564875 -0.009568 -0.045291 -0.174949 0.101740 0.165287 0.061720 0.079639 -0.116552 -0.112125 0.066256 0.00000 192.467 -6.074 213.753 -19.344 -6.905 149.788 179.685 -8.618 194.994 -15.591 -2.482 149.584 -364.1649 -3.6432 -0.6936 -0.0004 0.0003 0.0006 7.1592 55.6273 58.7426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -364.1648 55.5588 58.7073 89.9240 111.5031 120.5737 128.2592 199.7009 210.0600 251.0587 265.7750 281.3021 306.2807 334.9024 369.3631 379.2065 402.2748 471.6123 507.1546 512.5991 527.0187 561.2130 578.0364 590.8242 648.7631 701.8727 703.9760 707.9659 760.2474 764.0712 774.2694 778.4001 790.8132 807.6529 903.3363 942.3245 981.3368 986.7540 1020.8746 1054.1229 1076.1395 1082.8854 1098.6294 1124.5537 1136.7619 1182.7373 1191.5688 1200.1187 1229.9913 1245.2008 1304.1692 1320.5182 1347.0519 1448.5119 1472.0732 1482.8850 1485.3071 1496.7820 1502.8601 1520.3957 1531.3040 1638.7746 1669.6223 2185.3821 2190.1533 2980.9653 2990.3396 3087.4084 3091.5806 3138.8023 3163.0154 3181.8193 3189.8106 3201.6567 3212.1560 3464.8021 3465.4856 3688.7371 1.4776 4.3714 3.4831 3.5436 3.9349 3.3226 3.3485 2.0490 3.4237 1.2912 1.7477 1.5554 3.0478 3.7732 3.9535 3.6811 4.2003 2.0797 2.0000 5.6079 2.1225 1.8886 2.8806 2.3816 4.4382 1.3142 1.3313 2.8102 1.3179 1.3217 1.9904 2.9417 1.0870 2.3137 1.4616 6.3027 3.3507 1.3954 1.3214 4.6997 1.5244 2.3507 1.2189 1.2700 1.7898 1.6511 1.1427 1.6454 2.8893 3.8488 1.8264 3.9429 2.6579 1.1579 1.2824 1.2375 1.4677 1.0530 1.0742 1.1097 2.3540 6.1836 5.9312 5.7970 5.8360 1.0530 1.0513 1.0835 1.0848 1.1036 1.0995 1.0864 1.0893 1.0933 1.0988 1.1637 1.1639 1.0090 0.1155 0.0080 0.0071 0.0169 0.0288 0.0285 0.0325 0.0481 0.0890 0.0480 0.0727 0.0725 0.1685 0.2493 0.3178 0.3119 0.4005 0.2725 0.3031 0.8682 0.3473 0.3505 0.5671 0.4898 1.1006 0.3814 0.3887 0.8299 0.4488 0.4546 0.7030 1.0502 0.4005 0.8892 0.7027 3.2975 1.9012 0.8005 0.8114 3.0768 1.0401 1.6241 0.8668 0.9463 1.3627 1.3608 0.9559 1.3963 2.5754 3.5161 1.8303 4.0509 2.8416 1.4314 1.6373 1.6033 1.9078 1.3899 1.4295 1.5113 3.2522 9.7843 9.7415 16.3120 16.4935 5.5133 5.5388 6.0850 6.1091 6.4062 6.4813 6.4802 6.5302 6.6033 6.6800 8.2311 8.2354 8.0887 382.5261 1.7009 0.2263 0.6764 0.9958 1.0237 2.4107 12.2143 0.3552 3.8785 2.0501 2.7173 22.1704 0.1706 4.7277 3.0760 8.0912 33.7821 37.9614 14.6373 15.3023 7.6658 36.3926 69.2421 19.6140 27.7921 83.2494 33.7529 34.6025 49.9075 45.1888 9.6332 9.6388 12.4116 1.0893 121.2606 33.8416 4.0247 1.0843 207.2591 8.7649 20.3363 17.8830 9.7423 13.1263 13.2424 0.7312 12.0359 81.1027 26.0062 12.8543 21.8818 25.7372 0.7018 14.2594 5.0603 17.8486 17.1695 18.1392 8.3854 64.3641 18.4893 22.9739 23.1667 49.9389 93.1235 126.8994 37.5556 35.0964 22.6507 10.9775 1.5990 4.2794 24.4226 23.3013 73.3456 54.4440 1016.4404 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.15 -0.05 0.12 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 0.02 0.04 0.00 0.02 0.01 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.01 -0.48 -0.14 -0.49 -0.45 -0.25 -0.44 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.00 0.00 0.00 -0.03 0.00 -0.04 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.18 -0.02 0.00 0.12 -0.03 0.00 0.06 -0.01 0.01 0.11 -0.03 -0.01 0.00 -0.03 0.00 0.08 -0.01 0.00 0.04 0.00 0.01 0.16 -0.02 -0.01 -0.02 0.00 0.00 0.03 0.02 -0.02 0.04 -0.09 0.01 -0.13 -0.16 -0.01 -0.11 -0.09 0.02 -0.21 -0.09 0.00 -0.10 0.05 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