Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 15-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FOpt # opt freq 6-31g(d) nosymm m062x 184.9383 1 1 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,.0004,0;-.2654,.0928,-1.7118;-1.1629,-.4255,-2.0491;.6321,-.4255,-2.0491;-.2654,1.129,-2.0498;-.1983,.0762,1.7257;-1.0958,-.4422,2.063;-.1983,1.1124,2.0637;.6992,-.4422,2.063;0,-1.6117,0;1.3957,.8062,0;-1.3957,.8062,0;0,2.9335,0;0,4.1213,0;2.5402,-1.4661,0;3.5689,-2.06,0;-2.5402,-1.4661,0;-3.5689,-2.06,0;2.5538,-.0212,0;3.4731,.4079,0;1.2582,2.2229,0;2.0894,2.8044,0;-1.2582,2.2229,0;-2.0894,2.8044,0;-2.5538,-.0212,0;-3.4731,.4079,0;-1.2958,-2.2006,0;-1.3839,-3.2112,0;1.2958,-2.2006,0;1.3839,-3.2112,0; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/sA_CH3_BNHB_3_c2v.log chk=sA_CH3_BNHB_3_c2v.chk # opt freq 6-31g(d) nosymm m062x 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ts1-c3 cation [4+5] mpw Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 6 10 11 12 3 4 5 7 8 9 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.7347 1.7387 1.612 1.6117 1.6117 1.0899 1.0899 1.0899 1.0899 1.0899 1.0899 1.4234 1.4234 1.4234 1.4233 1.4233 1.4234 1.1877 1.445 1.445 1.1878 1.4449 1.445 1.1878 1.4449 1.445 1.0145 1.0145 1.0145 1.0145 1.0145 1.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A56 A57 A58 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 27 1 1 19 1 1 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 163.6653 93.0559 96.0758 80.842 92.4991 94.4131 83.076 120.0018 120.0018 119.9963 113.9523 98.8586 110.8954 110.8641 110.8667 110.8667 112.3506 110.4391 101.0975 110.8667 110.8641 110.8667 114.4421 114.4421 131.1157 114.453 114.4563 131.0907 114.4563 114.453 131.0907 119.459 119.459 121.082 119.4587 119.4513 121.09 119.4587 119.4513 121.09 125.0053 119.4283 115.5664 125.0045 119.4278 115.5676 125.0045 119.4278 115.5676 125.0053 119.4283 115.5664 125.0077 119.425 115.5673 125.0077 119.425 115.5673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 1 1 25 25 1 1 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 27 3 4 5 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 27 29 27 29 27 29 27 29 19 21 19 21 19 21 19 21 23 25 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 28 -52.734 -170.3571 73.1956 56.9854 -60.6378 -177.085 177.5993 59.9762 -56.4711 -62.9219 179.4549 63.0077 51.9791 -72.37 170.2127 -57.8155 177.8355 60.4182 -178.1708 57.4802 -59.9371 62.1105 -62.2385 -179.6559 -81.1865 98.8135 83.4461 -96.5539 180.0 0.0 0.0 180.0 -97.0863 82.9137 95.4548 -84.5452 0.0 180.0 180.0 0.0 -91.7609 88.2391 91.1115 -88.8885 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 30 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00238 0.00322 0.00974 0.01307 0.01348 0.01390 0.01421 0.01508 0.01614 0.01631 0.01644 0.01655 0.01705 0.01773 0.01775 0.01776 0.01792 0.01796 0.01816 0.01987 0.02408 0.03689 0.04434 0.05114 0.05405 0.05469 0.08022 0.12942 0.13025 0.13163 0.13732 0.14582 0.15737 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16021 0.16055 0.16107 0.16378 0.17202 0.19956 0.21478 0.21867 0.22096 0.22183 0.22195 0.22997 0.23434 0.23521 0.24149 0.25534 0.25582 0.25585 0.25756 0.34731 0.34810 0.34824 0.35255 0.35356 0.35627 0.36712 0.37135 0.37417 0.37931 0.38051 0.38408 0.39952 0.40460 0.40735 0.41760 0.42027 0.43258 0.45230 0.45230 0.45232 0.45232 0.45269 0.45301 -1.65958886e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.18690 3.18685 2.99959 2.99968 3.18819 2.05628 2.06466 2.05625 2.05626 2.05625 2.06467 2.70620 2.68399 2.68388 2.70616 2.68405 2.68405 2.24430 2.72391 2.74131 2.24513 2.73146 2.73142 2.24433 2.74131 2.72394 1.91689 1.91749 1.91654 1.91652 1.91745 1.91688 2.78686 1.65902 1.65856 1.39358 1.65918 1.65876 1.39328 2.09765 2.09271 2.09282 1.95571 1.77205 1.95626 1.91454 1.94321 1.91449 1.95587 1.95618 1.77195 1.94331 1.91452 1.91440 1.99706 2.01011 2.27602 2.01025 1.99679 2.27615 1.97448 1.97441 2.33429 2.08911 2.07392 2.12016 2.08451 2.08464 2.11404 2.07390 2.08915 2.12014 2.16710 2.09572 2.02037 2.19550 2.08056 2.00712 2.18662 2.07611 2.02045 2.18678 2.07607 2.02034 2.19527 2.08050 2.00741 2.16722 2.09556 2.02040 -1.10144 3.13997 1.09801 0.98595 -1.05582 -3.09778 3.09719 1.05542 -0.98654 -1.09993 3.14148 1.09952 1.10101 -1.09864 -3.14041 -0.98636 3.09718 1.05541 -3.09766 0.98588 -1.05589 1.09950 -1.10015 3.14127 -1.41689 1.72472 1.41666 -1.72491 -3.14155 0.00007 0.00001 -3.14156 -1.72497 1.41670 1.72517 -1.41635 -0.00005 -3.14157 3.14158 0.00006 -1.57042 1.57085 1.57064 -1.57127 -3.14147 -0.00020 0.00008 3.14135 0.00017 -3.14152 -3.14145 0.00005 -0.00005 -3.14151 3.14157 0.00011 0.00002 3.14145 3.14152 -0.00024 -0.00015 3.14147 3.14154 -0.00003 -0.00016 3.14144 -3.14135 0.00025 0.00024 -3.14145 3.14143 -0.00027 -3.14158 -0.00001 0.00008 -3.14153 -3.14143 0.00016 0.00010 -3.14150 3.14139 -0.00005 0.00000 -3.14144 -3.14137 0.00010 0.00002 3.14148 3.14138 -0.00011 -0.00009 -3.14158 3.14156 0.00006 -0.00015 3.14153 -0.00004 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0.00012 0.00013 0.00002 0.00003 0.00014 0.00016 -0.00020 -0.00019 -0.00019 -0.00017 0.00015 0.00017 0.00005 0.00003 -0.00005 -0.00006 -0.00019 -0.00021 -0.00010 -0.00011 0.00020 0.00014 -0.00003 -0.00009 -0.00024 -0.00014 -0.00002 0.00009 0.00019 0.00017 0.00007 0.00005 -0.00001 -0.00005 0.00011 0.00007 3.18658 3.18653 2.99976 2.99978 3.18852 2.05630 2.06466 2.05629 2.05629 2.05629 2.06466 2.70619 2.68393 2.68387 2.70610 2.68398 2.68402 2.24430 2.72387 2.74133 2.24511 2.73138 2.73141 2.24433 2.74134 2.72393 1.91691 1.91749 1.91655 1.91653 1.91746 1.91690 2.78666 1.65918 1.65867 1.39334 1.65919 1.65870 1.39332 2.09758 2.09280 2.09280 1.95587 1.77205 1.95628 1.91459 1.94297 1.91453 1.95592 1.95624 1.77201 1.94304 1.91455 1.91450 1.99697 2.01006 2.27615 2.01020 1.99687 2.27612 1.97430 1.97424 2.33464 2.08927 2.07373 2.12019 2.08466 2.08466 2.11386 2.07374 2.08920 2.12024 2.16727 2.09549 2.02042 2.19543 2.08047 2.00729 2.18678 2.07631 2.02009 2.18684 2.07631 2.02004 2.19527 2.08047 2.00744 2.16739 2.09545 2.02035 -1.10123 3.14004 1.09804 0.98635 -1.05556 -3.09756 3.09756 1.05565 -0.98635 -1.09960 -3.14151 1.09967 1.10098 -1.09840 -3.14034 -0.98660 3.09721 1.05526 -3.09782 0.98599 -1.05595 1.09935 -1.10003 3.14121 -1.41674 1.72485 1.41666 -1.72493 3.14157 -0.00002 -0.00003 3.14157 -1.72516 1.41643 1.72518 -1.41642 0.00000 3.14159 -3.14159 0.00000 -1.57048 1.57106 1.57054 -1.57111 -3.14156 -0.00002 0.00002 3.14156 0.00007 -3.14158 -3.14153 0.00000 0.00002 -3.14155 -3.14157 0.00005 0.00002 3.14152 -3.14157 -0.00007 -0.00003 -3.14159 3.14156 0.00000 -0.00003 3.14159 -3.14155 0.00006 0.00005 3.14156 3.14158 -0.00010 -3.14154 0.00003 0.00003 3.14159 3.14157 -0.00005 0.00000 3.14157 3.14159 0.00009 -0.00002 -3.14153 3.14157 -0.00004 0.00000 3.14157 3.14157 0.00006 -0.00002 -3.14153 3.14155 0.00001 -0.00005 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001016 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.577131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 6 10 11 12 3 4 5 7 8 9 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.6864 1.6864 1.5873 1.5874 1.6871 1.0881 1.0926 1.0881 1.0881 1.0881 1.0926 1.4321 1.4203 1.4202 1.432 1.4203 1.4203 1.1876 1.4414 1.4506 1.1881 1.4454 1.4454 1.1876 1.4506 1.4414 1.0144 1.0147 1.0142 1.0142 1.0147 1.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 27 1 1 19 1 1 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 159.6755 95.0549 95.0284 79.8463 95.0639 95.0399 79.8293 120.1868 119.9037 119.9096 112.0542 101.5311 112.0853 109.6949 111.3376 109.692 112.063 112.081 101.5255 111.3433 109.6939 109.6869 114.4228 115.1709 130.4063 115.1787 114.4076 130.4137 113.1296 113.1252 133.7452 119.6972 118.8268 121.476 119.4336 119.4409 121.1255 118.8256 119.6993 121.4751 124.1655 120.0758 115.7587 125.793 119.2075 114.9994 125.2842 118.9525 115.7632 125.2932 118.9501 115.7567 125.78 119.2038 115.0162 124.1728 120.0669 115.7603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 1 1 25 25 1 1 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 3 4 5 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 27 29 27 29 27 29 27 29 19 21 19 21 19 21 19 21 23 25 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 -63.1078 179.907 62.9116 56.491 -60.4942 -177.4897 177.4561 60.4709 -56.5245 -63.0214 -180.0066 62.998 63.0832 -62.9475 -179.9321 -56.5142 177.4551 60.4705 -177.4826 56.4867 -60.4978 62.9967 -63.034 179.9815 -81.1819 98.8194 81.1685 -98.8302 180.0027 0.0041 0.0005 180.0019 -98.8336 81.171 98.8447 -81.1508 -0.0031 180.0014 -180.001 0.0036 -89.9783 90.0033 89.9912 -90.0272 -179.9932 -0.0116 0.0046 179.9863 0.0098 -179.9956 -179.9918 0.0028 -0.003 -179.9954 -180.0014 0.0062 0.001 179.9918 -180.0044 -0.0136 -0.0083 -180.0072 179.9971 -0.0018 -0.0093 179.991 -179.986 0.0143 0.014 180.0079 179.9906 -0.0154 -179.9993 -0.0004 0.0045 180.0035 180.0096 0.0093 0.0058 180.0055 179.9882 -0.003 0.0001 -179.991 180.0129 0.0056 0.001 179.9937 179.9879 -0.0062 -0.0052 -179.9993 179.9982 0.0034 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,.0004,0;-.2654,.0928,-1.7118;-1.1629,-.4255,-2.0491;.6321,-.4255,-2.0491;-.2654,1.129,-2.0498;-.1983,.0762,1.7257;-1.0958,-.4422,2.063;-.1983,1.1124,2.0637;.6992,-.4422,2.063;0,-1.6116,0;1.3957,.8062,0;-1.3957,.8062,0;0,2.9335,0;0,4.1213,0;2.5402,-1.4661,0;3.5689,-2.06,0;-2.5402,-1.4661,0;-3.5689,-2.06,0;2.5538,-.0212,0;3.4731,.4079,0;1.2582,2.2229,0;2.0894,2.8044,0;-1.2582,2.2229,0;-2.0894,2.8044,0;-2.5538,-.0212,0;-3.4731,.4079,0;-1.2958,-2.2006,0;-1.3839,-3.2112,0;1.2958,-2.2006,0;1.3839,-3.2112,0; 0.000000 1.734732 0.000000 2.394247 1.089926 0.000000 2.186223 1.089926 1.795008 0.000000 2.354970 1.089910 1.795022 1.795022 0.000000 1.738738 3.438240 3.928275 3.897471 3.920129 0.000000 2.377491 3.901900 4.112634 4.460352 4.480280 1.089926 0.000000 2.352589 3.911309 4.495593 4.468701 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5.792429 6.141293 7.136724 1.188072 0.000000 2.944094 3.260381 2.659218 3.946795 4.026021 3.260387 2.659356 4.026397 3.946474 2.557806 4.531431 2.550009 5.083909 6.144724 5.083633 6.141322 0.000000 4.131677 4.322643 3.557758 4.982338 5.050399 4.322602 3.557808 5.050781 4.981942 3.609937 5.719032 3.595362 6.144690 7.149408 6.137444 7.136833 1.187647 0.000000 2.540686 3.257334 4.211956 2.838811 3.635854 3.257666 4.212442 3.635728 2.839401 2.990987 1.420246 4.092443 3.908740 4.865084 1.445425 2.277839 5.298878 6.455223 0.000000 3.483761 4.078575 5.085956 3.592660 4.283996 4.079032 5.086543 4.283970 3.593499 4.000398 2.118964 4.937947 4.294818 5.078874 2.095847 2.473058 6.301900 7.463591 1.014372 0.000000 2.539509 3.043829 4.042893 3.359021 2.687087 3.043804 4.042765 2.686716 3.359299 4.003201 1.432039 3.024515 1.441433 2.276926 3.900655 4.864399 5.281636 6.441415 2.589388 2.864882 0.000000 3.479496 3.895919 4.935545 4.040007 3.454410 3.895879 4.935406 3.453941 4.040316 4.850818 2.120958 4.032168 2.084118 2.461173 4.284942 5.077875 6.285195 7.450010 2.854645 2.760884 1.014690 0.000000 2.597363 2.872945 3.289065 3.839535 2.474559 2.872715 3.288539 2.474524 3.839464 4.051373 3.037354 1.420339 1.450641 2.275125 5.324974 6.483297 3.922471 4.883978 4.452211 5.091928 2.523030 3.399503 0.000000 3.545980 3.671644 3.895615 4.692303 3.179744 3.671467 3.895070 3.179886 4.692267 4.911347 4.045645 2.107270 2.100449 2.467370 6.330069 7.492996 4.328916 5.122109 5.462983 6.078383 3.403302 4.177703 1.014190 0.000000 2.597299 2.873227 2.474711 3.839863 3.289270 2.873141 2.474487 3.289645 3.839607 3.037090 4.051422 1.420339 3.922394 4.883966 5.324870 6.483201 1.450638 2.275122 5.137937 6.070869 4.430771 5.442710 2.612384 2.896710 0.000000 3.545905 3.671866 3.179964 4.692581 3.895704 3.671796 3.179673 3.896168 4.692367 4.045366 4.911407 2.107235 4.328845 5.122127 6.329958 7.492892 2.100366 2.467244 6.077690 6.981060 5.088568 6.078067 2.896666 2.818204 1.014179 0.000000 2.539704 3.044714 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0.000000 0.8241933 0.8105941 0.4787817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 6 1 1 1 6 1 1 1 5 5 5 5 1 5 1 5 1 7 1 7 1 7 1 7 1 7 1 7 1 0.014157241 -0.009785978 0.002561636 0.006660779 -0.000734169 0.004382785 0.000694929 -0.000838987 0.005496856 -0.000095141 0.000429209 -0.003473147 0.001096904 0.000024872 0.002934357 -0.000885175 0.000999749 -0.007046933 0.000220950 -0.000621376 -0.003960457 0.000666028 0.000307674 -0.002870612 0.000530001 -0.000122430 0.000379938 0.006156534 0.009420949 -0.000133030 -0.009165805 -0.010412287 -0.001391054 -0.012572754 0.008714613 0.000950793 0.001529648 -0.000205191 0.000146690 -0.000274476 0.000083664 -0.000014296 -0.001187519 0.001149194 -0.000266527 0.000104913 -0.000111414 0.000018717 0.000364536 -0.001030125 0.000471467 -0.000190212 0.000152852 -0.000029489 0.000321638 0.001995046 0.000028102 0.000337066 -0.000279441 0.000028653 -0.000247109 0.001879248 -0.000094061 -0.000115243 0.000442817 -0.000028177 -0.000562441 0.002413321 0.000613553 0.000045803 -0.000538838 0.000240687 -0.003683454 -0.001311116 0.000864511 0.000491013 0.000187604 0.000330683 -0.002357488 -0.000842623 -0.000070340 -0.000308589 -0.000056180 -0.000025956 -0.002030472 -0.001184454 -0.000038264 0.000297895 -0.000126203 -0.000007087 0.014157241 0.003501191 7 -600.926428212 PT6665.100S 2025-12-15T14:51:50.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.499357 -0.523042 0.265792 0.258751 0.264127 -0.521524 0.262661 0.262120 0.260201 0.564057 0.557647 0.575942 0.337663 0.036341 0.348731 0.032181 0.334875 0.037457 -0.661887 0.362167 -0.673437 0.362807 -0.677082 0.365897 -0.683671 0.365459 -0.678943 0.363125 -0.661679 0.362621 1.00000 -14.88373 -10.75189 -10.75188 -10.69697 -7.25183 -7.20895 -7.20891 -7.19695 -7.19695 -7.19157 -1.15511 -1.12500 -1.12463 -1.09235 -1.09013 -1.07150 -1.04445 -0.98431 -0.84752 -0.79062 -0.78591 -0.77132 -0.74742 -0.74611 -0.70789 -0.69875 -0.69171 -0.68008 -0.67819 -0.67176 -0.65731 -0.65544 -0.63738 -0.63540 -0.62697 -0.60488 -0.55316 -0.55022 -0.54022 -0.53450 -0.53080 -0.52881 -0.50798 -0.50573 -0.49479 -0.49254 -0.44827 -0.14700 -0.11585 -0.09024 -0.09000 -0.02637 0.00040 0.00367 0.00456 0.01083 0.01409 0.01591 0.01927 0.02022 0.05495 0.05752 0.05827 0.08454 0.09295 0.09471 0.09933 0.10124 0.12536 0.13666 0.14190 0.14884 0.15102 0.15397 0.16863 0.17614 0.18450 0.18603 0.20687 0.24375 0.24405 0.24674 0.30582 0.30905 0.36143 0.36256 0.37432 0.37581 0.37754 0.37937 0.39172 0.39428 0.40625 0.41532 0.42911 0.45192 0.45300 0.46386 0.48533 0.50697 0.51907 0.52266 0.54137 0.57173 0.57327 0.57932 0.59390 0.62016 0.64353 0.65137 0.69933 0.70845 0.71549 0.72703 0.73423 0.74656 0.76725 0.76960 0.80290 0.80389 0.80605 0.80976 0.81525 0.81905 0.82163 0.82291 0.83245 0.84119 0.84377 0.84884 0.85424 0.86686 0.90199 0.90369 0.91149 0.91362 0.92944 0.94776 0.96424 0.99364 0.99486 1.00379 1.02584 1.03564 1.04571 1.09162 1.10531 1.11866 1.11897 1.13238 1.14511 1.14776 1.16617 1.19699 1.21847 1.21933 1.22671 1.23376 1.24004 1.24421 1.26690 1.27776 1.28867 1.33653 1.35144 1.39947 1.40855 1.41315 1.46510 1.48342 1.51967 1.53640 1.57385 1.62909 1.63800 1.65166 1.65328 1.67812 1.70718 1.71493 1.74361 1.75050 1.75174 1.75507 1.82330 1.82374 1.85995 1.86272 1.86622 1.91470 1.92043 1.93080 1.93481 1.93882 1.94835 1.97012 1.97209 2.00724 2.01047 2.03373 2.03924 2.05008 2.07199 2.10741 2.14674 2.15020 2.16492 2.17790 2.20109 2.22210 2.27588 2.27920 2.29884 2.30227 2.32644 2.34312 2.34728 2.35322 2.36203 2.45678 2.45708 2.46884 2.49422 2.49802 2.56781 2.59962 2.60664 2.61964 2.63467 2.73877 2.76677 2.78021 3.01992 3.03127 3.04780 3.46971 3.46973 3.49722 3.65191 3.67214 3.71848 3.94027 3.97537 4.11423 4.20440 4.27640 4.28855 4.36708 4.39145 4.62911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.473061 -0.548114 0.260809 0.258820 0.260837 -0.548160 0.260845 0.260857 0.258832 0.566358 0.566388 0.594401 0.340241 0.038707 0.350334 0.032320 0.340257 0.038695 -0.657245 0.363565 -0.682634 0.363272 -0.686202 0.369532 -0.686140 0.369536 -0.682570 0.363274 -0.657307 0.363550 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7392 0.3653 0.0111 0.8246 -62.8069 -63.4477 -79.8078 -0.5355 -0.0712 0.0194 5.8805 5.2398 -11.1204 -0.5355 -0.0712 0.0194 7.0310 -30.5194 -0.3961 2.3881 28.3701 -0.0943 1.3121 0.2845 -0.1434 -0.1120 -1212.0514 -1203.9994 -317.8516 4.8921 1.1181 0.4664 -0.3356 2.5380 -0.6519 -405.3982 -313.8140 -312.2363 -0.0655 0.3872 1.3430 0 -600.9264282 7.783E-9 2.223E-5 4.3720445,3.8956687,-8.2677132,-0.3981454,-0.0529468,0.0144493 C01 [X(C3H15B6N6)] -0.2178445 0.1261024 0.0010185 -0.000005394 0.000019549 -0.000016766 0.000018903 -0.000028119 0.000022900 -0.000015998 0.000013527 0.000004593 0.000000928 -0.000001791 0.000009319 -0.000014080 0.000012316 0.000006851 0.000058565 -0.000029780 -0.000010827 -0.000019403 0.000008935 -0.000003084 -0.000019851 0.000006573 -0.000001628 -0.000003723 -0.000004841 -0.000008014 -0.000000746 -0.000075748 0.000009913 0.000019809 0.000061171 0.000018151 -0.000045886 0.000034258 -0.000037760 0.000007075 -0.000000354 0.000004975 -0.000013120 0.000000442 -0.000003221 0.000042855 -0.000004891 -0.000015293 -0.000008018 -0.000004846 0.000006792 0.000007744 0.000003402 0.000012409 -0.000007287 0.000008364 -0.000004441 -0.000045815 -0.000064870 0.000000370 -0.000000287 0.000017160 0.000001923 0.000001402 -0.000001347 -0.000002925 0.000010998 -0.000013522 -0.000001920 0.000011165 -0.000048182 0.000001176 0.000018145 0.000030462 0.000001950 0.000024733 0.000022352 0.000003826 -0.000015208 -0.000027573 0.000002054 0.000000060 0.000008722 -0.000002762 0.000001121 -0.000002270 -0.000000918 -0.000002841 0.000070047 0.000001165 -0.000005845 -0.000009146 0.000001191 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0236,-.0267,.0015;-.2404,.124,-1.6573;-1.1433,-.393,-1.9759;.6374,-.3828,-2.0651;-.2455,1.1638,-1.978;-.2273,.1208,1.6626;-1.1278,-.3964,1.9875;-.2292,1.16,1.9853;.6535,-.3871,2.0624;.0214,-1.614,-.0001;1.3968,.7696,-.0033;-1.4377,.8165,.0084;.0075,2.9173,.0045;.0157,4.1049,.0057;2.5504,-1.4846,-.0102;3.5795,-2.0783,-.0152;-2.5332,-1.4862,.0102;-3.5573,-2.0876,.0138;2.5643,-.0392,-.0089;3.482,.3929,-.0123;1.2546,2.1946,-.0012;2.0868,2.7752,-.0039;-1.2682,2.2267,.009;-2.0907,2.82,.0128;-2.5736,-.0362,.0119;-3.499,.3789,.0159;-1.2833,-2.2043,.0046;-1.3693,-3.2153,.004;1.306,-2.2198,-.0059;1.3912,-3.2306,-.0074; Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RM062X 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.9383 AuxInfo=1/0/N:1;2;6;10;11;12;13;15;17;19;21;23;25;27;29;3;4;5;7;8;9;14;16;18;20;22;24;26;28;30/rA:30nC0C0H0H0H0C0H0H0H0B0B0B0B0H0B0H0B0H0N0H0N0H0N0H0N0H0N0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0236,-.0267,.0015;-.2404,.124,-1.6573;-1.1433,-.393,-1.9759;.6374,-.3828,-2.0651;-.2455,1.1638,-1.978;-.2273,.1208,1.6626;-1.1278,-.3964,1.9875;-.2292,1.16,1.9853;.6535,-.3871,2.0624;.0214,-1.614,-.0001;1.3968,.7696,-.0033;-1.4377,.8165,.0084;.0075,2.9173,.0045;.0157,4.1049,.0057;2.5504,-1.4846,-.0102;3.5795,-2.0783,-.0152;-2.5332,-1.4862,.0102;-3.5573,-2.0876,.0138;2.5643,-.0392,-.0089;3.482,.3929,-.0123;1.2546,2.1946,-.0012;2.0868,2.7752,-.0039;-1.2682,2.2267,.009;-2.0907,2.82,.0128;-2.5736,-.0362,.0119;-3.499,.3789,.0159;-1.2833,-2.2043,.0046;-1.3693,-3.2153,.004;1.306,-2.2198,-.0059;1.3912,-3.2306,-.0074; ts1-c3 cation [4+5] mpw 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 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 6 10 11 12 3 4 5 7 8 9 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.6864 1.6864 1.5873 1.5874 1.6871 1.0881 1.0926 1.0881 1.0881 1.0881 1.0926 1.4321 1.4203 1.4202 1.432 1.4203 1.4203 1.1876 1.4414 1.4506 1.1881 1.4454 1.4454 1.1876 1.4506 1.4414 1.0144 1.0147 1.0142 1.0142 1.0147 1.0144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 27 1 1 19 1 1 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 159.6755 95.0549 95.0284 79.8463 95.0639 95.0399 79.8293 120.1868 119.9037 119.9096 112.0542 101.5311 112.0853 109.6949 111.3376 109.692 112.063 112.081 101.5255 111.3433 109.6939 109.6869 114.4228 115.1709 130.4063 115.1787 114.4076 130.4137 113.1296 113.1252 133.7452 119.6972 118.8268 121.476 119.4336 119.4409 121.1255 118.8256 119.6993 121.4751 124.1655 120.0758 115.7587 125.793 119.2075 114.9994 125.2842 118.9525 115.7632 125.2932 118.9501 115.7567 125.78 119.2038 115.0162 124.1728 120.0669 115.7603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 1 1 25 25 1 1 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 27 3 4 5 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 27 29 27 29 27 29 27 29 19 21 19 21 19 21 19 21 23 25 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 28 -63.1078 179.907 62.9116 56.491 -60.4942 -177.4897 177.4561 60.4709 -56.5245 -63.0214 179.9934 62.998 63.0832 -62.9475 -179.9321 -56.5142 177.4551 60.4705 -177.4826 56.4867 -60.4978 62.9967 -63.034 179.9815 -81.1819 98.8194 81.1685 -98.8302 -179.9973 0.0041 0.0005 -179.9981 -98.8336 81.171 98.8447 -81.1508 -0.0031 -179.9986 179.999 0.0036 -89.9783 90.0033 89.9912 -90.0272 -179.9932 -0.0116 0.0046 179.9863 0.0098 -179.9956 -179.9918 0.0028 -0.003 -179.9954 179.9986 0.0062 0.001 179.9918 179.9956 -0.0136 -0.0083 179.9928 179.9971 -0.0018 -0.0093 179.991 -179.986 0.0143 0.014 -179.9921 179.9906 -0.0154 -179.9993 -0.0004 0.0045 -179.9965 -179.9904 0.0093 0.0058 -179.9945 179.9882 -0.003 0.0001 -179.991 -179.9871 0.0056 0.001 179.9937 179.9879 -0.0062 -0.0052 -179.9993 179.9982 0.0034 -0.0088 179.9964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00180 0.00190 0.00299 0.00744 0.00751 0.00888 0.00920 0.01040 0.01119 0.01129 0.01237 0.01241 0.01339 0.01348 0.01375 0.01470 0.01576 0.01884 0.02123 0.02263 0.03036 0.03043 0.03111 0.03848 0.04333 0.04434 0.04712 0.07308 0.07559 0.08203 0.08844 0.09238 0.09277 0.09392 0.10357 0.10430 0.10572 0.11171 0.11206 0.11322 0.12158 0.12309 0.12432 0.13383 0.14499 0.15179 0.15223 0.15918 0.16331 0.17101 0.17675 0.18364 0.19210 0.21159 0.21750 0.24247 0.25691 0.26122 0.26414 0.26482 0.26583 0.31672 0.31940 0.33519 0.33663 0.34717 0.35142 0.35211 0.35420 0.35805 0.36178 0.36557 0.36721 0.36853 0.37048 0.40866 0.41861 0.43833 0.46352 0.46368 0.46440 0.46476 0.46516 0.46577 Angle between quadratic step and forces= 61.09 degrees. 1 2 0.00023398 0.00000007 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.18690 3.18685 2.99959 2.99968 3.18819 2.05628 2.06466 2.05625 2.05626 2.05625 2.06467 2.70620 2.68399 2.68388 2.70616 2.68405 2.68405 2.24430 2.72391 2.74131 2.24513 2.73146 2.73142 2.24433 2.74131 2.72394 1.91689 1.91749 1.91654 1.91652 1.91745 1.91688 2.78686 1.65902 1.65856 1.39358 1.65918 1.65876 1.39328 2.09765 2.09271 2.09282 1.95571 1.77205 1.95626 1.91454 1.94321 1.91449 1.95587 1.95618 1.77195 1.94331 1.91452 1.91440 1.99706 2.01011 2.27602 2.01025 1.99679 2.27615 1.97448 1.97441 2.33429 2.08911 2.07392 2.12016 2.08451 2.08464 2.11404 2.07390 2.08915 2.12014 2.16710 2.09572 2.02037 2.19550 2.08056 2.00712 2.18662 2.07611 2.02045 2.18678 2.07607 2.02034 2.19527 2.08050 2.00741 2.16722 2.09556 2.02040 -1.10144 3.13997 1.09801 0.98595 -1.05582 -3.09778 3.09719 1.05542 -0.98654 -1.09993 3.14148 1.09952 1.10101 -1.09864 -3.14041 -0.98636 3.09718 1.05541 -3.09766 0.98588 -1.05589 1.09950 -1.10015 3.14127 -1.41689 1.72472 1.41666 -1.72491 -3.14155 0.00007 0.00001 -3.14156 -1.72497 1.41670 1.72517 -1.41635 -0.00005 -3.14157 3.14158 0.00006 -1.57042 1.57085 1.57064 -1.57127 -3.14147 -0.00020 0.00008 3.14135 0.00017 -3.14152 -3.14145 0.00005 -0.00005 -3.14151 3.14157 0.00011 0.00002 3.14145 3.14152 -0.00024 -0.00015 3.14147 3.14154 -0.00003 -0.00016 3.14144 -3.14135 0.00025 0.00024 -3.14145 3.14143 -0.00027 -3.14158 -0.00001 0.00008 -3.14153 -3.14143 0.00016 0.00010 -3.14150 3.14139 -0.00005 0.00000 -3.14144 -3.14137 0.00010 0.00002 3.14148 3.14138 -0.00011 -0.00009 -3.14158 3.14156 0.00006 -0.00015 3.14153 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -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 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00026 0.00023 0.00008 0.00027 0.00002 -0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00003 -0.00008 -0.00009 -0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00010 0.00000 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00014 -0.00007 0.00020 -0.00009 -0.00024 -0.00001 0.00023 -0.00008 0.00011 -0.00003 0.00014 0.00007 -0.00011 0.00008 -0.00020 0.00005 -0.00001 -0.00006 0.00016 -0.00028 0.00010 0.00015 -0.00009 -0.00007 0.00015 -0.00006 0.00014 -0.00008 -0.00020 -0.00017 0.00037 0.00018 -0.00022 0.00005 0.00020 0.00003 -0.00023 -0.00018 0.00004 0.00014 0.00022 -0.00031 0.00009 -0.00014 -0.00008 0.00022 0.00018 0.00026 -0.00044 0.00004 0.00033 -0.00037 -0.00004 0.00001 0.00003 0.00021 -0.00018 -0.00004 0.00127 0.00108 0.00103 0.00051 0.00032 0.00026 0.00045 0.00026 0.00020 0.00039 0.00020 0.00015 -0.00099 -0.00057 -0.00080 -0.00026 0.00017 -0.00006 -0.00014 0.00029 0.00006 -0.00011 0.00032 0.00009 0.00012 0.00011 0.00011 0.00011 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00007 -0.00028 -0.00034 0.00002 -0.00004 -0.00001 -0.00007 -0.00026 0.00009 0.00006 0.00040 -0.00010 0.00024 -0.00007 0.00027 -0.00018 -0.00007 -0.00018 -0.00006 0.00007 -0.00007 0.00007 -0.00008 0.00001 0.00012 0.00009 0.00019 0.00016 0.00013 0.00009 0.00006 0.00016 0.00019 -0.00028 -0.00025 -0.00027 -0.00024 0.00016 0.00020 -0.00002 0.00001 -0.00009 -0.00006 -0.00016 -0.00019 -0.00010 -0.00012 0.00020 0.00010 -0.00001 -0.00011 -0.00025 -0.00011 -0.00005 0.00010 0.00020 0.00017 0.00009 0.00006 0.00007 -0.00005 0.00018 0.00006 -0.00031 -0.00026 0.00023 0.00008 0.00027 0.00002 -0.00001 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00003 -0.00008 -0.00009 -0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00010 0.00000 0.00001 0.00004 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00014 -0.00007 0.00020 -0.00009 -0.00024 -0.00001 0.00023 -0.00008 0.00011 -0.00003 0.00014 0.00007 -0.00011 0.00008 -0.00020 0.00005 -0.00001 -0.00006 0.00016 -0.00028 0.00010 0.00015 -0.00009 -0.00007 0.00015 -0.00006 0.00014 -0.00008 -0.00020 -0.00017 0.00037 0.00018 -0.00022 0.00005 0.00020 0.00003 -0.00023 -0.00018 0.00004 0.00014 0.00022 -0.00031 0.00009 -0.00014 -0.00008 0.00022 0.00018 0.00026 -0.00044 0.00004 0.00033 -0.00037 -0.00004 0.00001 0.00003 0.00021 -0.00018 -0.00004 0.00127 0.00108 0.00103 0.00051 0.00032 0.00026 0.00045 0.00026 0.00020 0.00039 0.00020 0.00015 -0.00099 -0.00057 -0.00080 -0.00026 0.00017 -0.00006 -0.00014 0.00029 0.00006 -0.00011 0.00032 0.00009 0.00012 0.00011 0.00011 0.00011 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 -0.00007 -0.00028 -0.00034 0.00002 -0.00004 -0.00001 -0.00007 -0.00026 0.00009 0.00006 0.00040 -0.00010 0.00024 -0.00007 0.00027 -0.00018 -0.00007 -0.00018 -0.00006 0.00007 -0.00007 0.00007 -0.00008 0.00001 0.00012 0.00009 0.00019 0.00016 0.00013 0.00009 0.00006 0.00016 0.00019 -0.00028 -0.00025 -0.00027 -0.00024 0.00016 0.00020 -0.00002 0.00001 -0.00009 -0.00006 -0.00016 -0.00019 -0.00010 -0.00012 0.00020 0.00010 -0.00001 -0.00011 -0.00025 -0.00011 -0.00005 0.00010 0.00020 0.00017 0.00009 0.00006 0.00007 -0.00005 0.00018 0.00006 3.18659 3.18658 2.99982 2.99975 3.18846 2.05629 2.06465 2.05629 2.05629 2.05629 2.06465 2.70618 2.68392 2.68390 2.70609 2.68396 2.68402 2.24430 2.72386 2.74135 2.24510 2.73135 2.73142 2.24434 2.74134 2.72392 1.91692 1.91749 1.91655 1.91652 1.91746 1.91691 2.78701 1.65895 1.65875 1.39349 1.65894 1.65875 1.39352 2.09758 2.09282 2.09279 1.95585 1.77212 1.95615 1.91462 1.94301 1.91454 1.95586 1.95612 1.77211 1.94303 1.91462 1.91454 1.99697 2.01004 2.27617 2.01019 1.99693 2.27607 1.97429 1.97424 2.33466 2.08929 2.07370 2.12020 2.08471 2.08467 2.11381 2.07371 2.08919 2.12028 2.16732 2.09541 2.02046 2.19536 2.08048 2.00734 2.18680 2.07637 2.02001 2.18682 2.07640 2.01997 2.19524 2.08051 2.00744 2.16744 2.09538 2.02036 -1.10017 3.14105 1.09904 0.98646 -1.05551 -3.09751 3.09764 1.05567 -0.98633 -1.09954 -3.14151 1.09967 1.10001 -1.09921 -3.14120 -0.98662 3.09735 1.05535 -3.09779 0.98617 -1.05583 1.09939 -1.09983 3.14135 -1.41677 1.72484 1.41677 -1.72481 3.14158 0.00001 -0.00002 -3.14159 -1.72498 1.41663 1.72489 -1.41669 -0.00004 3.14158 3.14156 -0.00001 -1.57067 1.57094 1.57070 -1.57087 -3.14158 0.00003 0.00001 -3.14157 -0.00001 -3.14158 3.14156 -0.00001 0.00002 -3.14158 -3.14155 0.00003 0.00003 3.14157 -3.14158 -0.00005 0.00001 -3.14159 -3.14156 0.00002 -0.00000 -3.14156 3.14156 0.00000 -0.00003 3.14149 3.14159 -0.00007 3.14159 0.00000 -0.00001 -3.14159 -3.14159 -0.00003 0.00001 3.14156 3.14158 0.00004 -0.00000 -3.14154 3.14157 -0.00001 -0.00003 3.14158 3.14158 0.00006 0.00000 -3.14152 -3.14156 0.00001 0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.000957 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.224608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 1 2 2 2 6 6 6 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 19 21 23 25 27 29 2 6 10 11 12 3 4 5 7 8 9 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.6864 1.6864 1.5873 1.5874 1.6871 1.0881 1.0926 1.0881 1.0881 1.0881 1.0926 1.4321 1.4203 1.4202 1.432 1.4203 1.4203 1.1876 1.4414 1.4506 1.1881 1.4454 1.4454 1.1876 1.4506 1.4414 1.0144 1.0147 1.0142 1.0142 1.0147 1.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 2 6 6 6 10 10 11 1 1 1 3 3 4 1 1 1 7 7 8 1 1 27 1 1 19 1 1 23 14 14 21 16 16 19 18 18 25 11 11 15 11 11 13 12 12 13 12 12 17 10 10 17 10 10 15 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 19 19 19 21 21 21 23 23 23 25 25 25 27 27 27 29 29 29 6 10 11 12 10 11 12 11 12 12 3 4 5 4 5 5 7 8 9 8 9 9 27 29 29 19 21 21 23 25 25 21 23 23 19 29 29 25 27 27 15 20 20 13 22 22 13 24 24 17 26 26 17 28 28 15 30 30 159.6755 95.0549 95.0284 79.8463 95.0639 95.0399 79.8293 120.1868 119.9037 119.9096 112.0542 101.5311 112.0853 109.6949 111.3376 109.692 112.063 112.081 101.5255 111.3433 109.6939 109.6869 114.4228 115.1709 130.4063 115.1787 114.4076 130.4137 113.1296 113.1252 133.7452 119.6972 118.8268 121.476 119.4336 119.4409 121.1255 118.8256 119.6993 121.4751 124.1655 120.0758 115.7587 125.793 119.2075 114.9994 125.2842 118.9525 115.7632 125.2932 118.9501 115.7567 125.78 119.2038 115.0162 124.1728 120.0669 115.7603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 10 10 10 11 11 11 12 12 12 2 2 2 10 10 10 11 11 11 12 12 12 2 2 6 6 11 11 12 12 2 2 6 6 10 10 12 12 2 2 6 6 10 10 11 11 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 1 1 25 25 1 1 23 23 14 14 23 23 14 14 21 21 16 16 29 29 16 16 19 19 18 18 27 27 18 18 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 27 27 27 27 29 29 29 29 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 19 19 19 19 29 29 29 29 25 25 25 25 27 27 27 3 4 5 3 4 5 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 7 8 9 27 29 27 29 27 29 27 29 19 21 19 21 19 21 19 21 23 25 23 25 23 25 23 25 17 28 17 28 15 30 15 30 15 20 15 20 13 22 13 22 13 24 13 24 17 26 17 26 11 22 11 22 12 24 12 24 11 20 11 20 10 30 10 30 12 26 12 26 10 28 10 -63.1078 179.907 62.9116 56.491 -60.4942 -177.4897 177.4561 60.4709 -56.5245 -63.0214 -180.0066 62.998 63.0832 -62.9475 -179.9321 -56.5142 177.4551 60.4705 -177.4826 56.4867 -60.4978 62.9967 -63.034 179.9815 -81.1819 98.8194 81.1685 -98.8302 180.0027 0.0041 0.0005 -179.9981 -98.8336 81.171 98.8447 -81.1508 -0.0031 180.0014 179.999 0.0036 -89.9783 90.0033 89.9912 -90.0272 -179.9932 -0.0116 0.0046 -180.0137 0.0098 -179.9956 180.0082 0.0028 -0.003 -179.9954 -180.0014 0.0062 0.001 179.9918 -180.0044 -0.0136 -0.0083 -180.0072 -180.0029 -0.0018 -0.0093 -180.009 180.014 0.0143 0.014 180.0079 179.9906 -0.0154 180.0007 -0.0004 0.0045 -179.9965 -179.9904 0.0093 0.0058 180.0055 179.9882 -0.003 0.0001 -179.991 180.0129 0.0056 0.001 179.9937 179.9879 -0.0062 -0.0052 -179.9993 -180.0018 0.0034 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.686437 0.000000 2.325121 1.088135 0.000000 2.185049 1.092573 1.782996 0.000000 2.325509 1.088123 1.797134 1.782955 0.000000 1.686406 3.319930 3.787071 3.859689 3.787077 0.000000 2.325199 3.787144 3.963383 4.420355 4.351694 1.088128 0.000000 2.325425 3.787094 4.351872 4.420080 3.963338 1.088122 1.797190 0.000000 2.184944 3.859610 4.420031 4.127548 4.420215 1.092579 1.782985 1.782903 0.000000 1.587315 2.415650 2.598289 2.481841 3.420400 2.415799 2.598801 3.420485 2.481682 0.000000 1.587361 2.415173 3.419818 2.481047 2.598462 2.415371 3.420041 2.598295 2.481467 2.751934 0.000000 1.687116 2.165009 2.342378 3.169121 2.342510 2.164605 2.341766 2.342407 3.168750 2.834804 2.834928 0.000000 2.944006 3.259688 4.025496 3.945940 2.658776 3.259544 4.025115 2.658524 3.946069 4.531297 2.557925 2.549909 0.000000 4.131572 4.321900 5.049903 4.981357 3.557179 4.321697 5.049406 3.556854 4.981459 5.718881 3.609970 3.595295 1.187631 0.000000 2.917241 3.617878 4.324227 3.015951 4.324689 3.618236 4.324897 4.324642 3.016389 2.532326 2.532205 4.604357 5.083618 6.137363 0.000000 4.105313 4.705117 5.384162 3.966422 5.384604 4.705653 5.385054 5.384715 3.967126 3.588270 3.588114 5.792429 6.141293 7.136724 1.188072 0.000000 2.944094 3.260381 2.659218 3.946795 4.026021 3.260387 2.659356 4.026397 3.946474 2.557806 4.531431 2.550009 5.083909 6.144724 5.083633 6.141322 0.000000 4.131677 4.322643 3.557758 4.982338 5.050399 4.322602 3.557808 5.050781 4.981942 3.609937 5.719032 3.595362 6.144690 7.149408 6.137444 7.136833 1.187647 0.000000 2.540686 3.257334 4.211956 2.838811 3.635854 3.257666 4.212442 3.635728 2.839401 2.990987 1.420246 4.092443 3.908740 4.865084 1.445425 2.277839 5.298878 6.455223 0.000000 3.483761 4.078575 5.085956 3.592660 4.283996 4.079032 5.086543 4.283970 3.593499 4.000398 2.118964 4.937947 4.294818 5.078874 2.095847 2.473058 6.301900 7.463591 1.014372 0.000000 2.539509 3.043829 4.042893 3.359021 2.687087 3.043804 4.042765 2.686716 3.359299 4.003201 1.432039 3.024515 1.441433 2.276926 3.900655 4.864399 5.281636 6.441415 2.589388 2.864882 0.000000 3.479496 3.895919 4.935545 4.040007 3.454410 3.895879 4.935406 3.453941 4.040316 4.850818 2.120958 4.032168 2.084118 2.461173 4.284942 5.077875 6.285195 7.450010 2.854645 2.760884 1.014690 0.000000 2.597363 2.872945 3.289065 3.839535 2.474559 2.872715 3.288539 2.474524 3.839464 4.051373 3.037354 1.420339 1.450641 2.275125 5.324974 6.483297 3.922471 4.883978 4.452211 5.091928 2.523030 3.399503 0.000000 3.545980 3.671644 3.895615 4.692303 3.179744 3.671467 3.895070 3.179886 4.692267 4.911347 4.045645 2.107270 2.100449 2.467370 6.330069 7.492996 4.328916 5.122109 5.462983 6.078383 3.403302 4.177703 1.014190 0.000000 2.597299 2.873227 2.474711 3.839863 3.289270 2.873141 2.474487 3.289645 3.839607 3.037090 4.051422 1.420339 3.922394 4.883966 5.324870 6.483201 1.450638 2.275122 5.137937 6.070869 4.430771 5.442710 2.612384 2.896710 0.000000 3.545905 3.671866 3.179964 4.692581 3.895704 3.671796 3.179673 3.896168 4.692367 4.045366 4.911407 2.107235 4.328845 5.122127 6.329958 7.492892 2.100366 2.467244 6.077690 6.981060 5.088568 6.078067 2.896666 2.818204 1.014179 0.000000 2.539704 3.044714 2.687482 3.360164 4.043681 3.044720 2.687820 4.043857 3.359768 1.432059 4.003382 3.024685 5.281728 6.441515 3.900724 4.864472 1.441446 2.276975 4.414916 5.427118 5.078458 6.012694 4.430958 5.088741 2.523029 3.403246 0.000000 3.479601 3.896791 3.454875 4.041182 4.936320 3.896796 3.455255 4.936476 4.040743 2.120923 4.850853 4.032348 6.285240 7.450067 4.284820 5.077750 2.084304 2.461500 5.055737 6.045996 6.012597 6.915943 5.442896 6.078269 3.399616 4.177794 1.014673 0.000000 2.540586 3.257615 3.635558 2.839384 4.212494 3.257893 3.636242 4.212523 2.839482 1.420306 2.990811 4.092337 5.298722 6.455026 1.445406 2.277906 3.908674 4.865119 2.517609 3.400174 4.414691 5.055691 5.137903 6.077657 4.452003 5.462762 2.589383 2.854508 0.000000 3.483626 4.078951 4.283776 3.593429 5.086533 4.079301 4.284604 5.086668 3.593572 2.118924 4.000223 4.937779 6.301723 7.463380 2.095844 2.473193 4.294613 5.078778 3.400186 4.183443 5.426898 6.045976 6.070784 6.980967 5.091623 6.078056 2.864681 2.760524 1.014369 0.000000 0.8241933 0.8105941 0.4787817 1 -600.926428212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=571638965. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 7.37D+01 3.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 3.50D+00 2.98D-01. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 4.35D-02 3.54D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 2.74D-04 3.07D-03. 90 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 9.70D-07 1.59D-04. 90 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.43D-09 7.17D-06. 63 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 6.71D-12 3.74D-07. 3 vectors produced by pass 7 Test12= 1.14D-14 1.08D-09 XBig12= 1.27D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 606 with 93 vectors. Isotropic polarizability for W= 0.000000 125.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5870.300S 2025-12-15T14:54:34.000 -14.88373 -10.75189 -10.75188 -10.69697 -7.25183 -7.20895 -7.20891 -7.19695 -7.19695 -7.19157 -1.15511 -1.12500 -1.12463 -1.09235 -1.09013 -1.07150 -1.04445 -0.98431 -0.84752 -0.79062 -0.78591 -0.77132 -0.74742 -0.74611 -0.70789 -0.69875 -0.69171 -0.68008 -0.67819 -0.67176 -0.65731 -0.65544 -0.63738 -0.63540 -0.62697 -0.60488 -0.55316 -0.55022 -0.54022 -0.53450 -0.53080 -0.52881 -0.50798 -0.50573 -0.49479 -0.49254 -0.44827 -0.14700 -0.11585 -0.09024 -0.09000 -0.02637 0.00040 0.00367 0.00456 0.01083 0.01409 0.01591 0.01927 0.02022 0.05495 0.05752 0.05827 0.08454 0.09295 0.09471 0.09933 0.10124 0.12536 0.13666 0.14190 0.14884 0.15102 0.15397 0.16863 0.17614 0.18450 0.18603 0.20687 0.24375 0.24405 0.24674 0.30582 0.30905 0.36143 0.36256 0.37432 0.37581 0.37754 0.37937 0.39172 0.39428 0.40625 0.41532 0.42911 0.45192 0.45300 0.46386 0.48533 0.50697 0.51907 0.52266 0.54137 0.57173 0.57327 0.57932 0.59390 0.62016 0.64353 0.65137 0.69933 0.70845 0.71549 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3.65191 3.67214 3.71848 3.94027 3.97537 4.11423 4.20440 4.27640 4.28855 4.36708 4.39145 4.62911 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C H H H C H H H B B B B H B H B H N H N H N H N H N H N H -0.473060 -0.548114 0.260809 0.258820 0.260837 -0.548160 0.260845 0.260857 0.258832 0.566358 0.566388 0.594401 0.340241 0.038707 0.350334 0.032320 0.340257 0.038695 -0.657245 0.363565 -0.682635 0.363272 -0.686201 0.369532 -0.686141 0.369536 -0.682570 0.363274 -0.657307 0.363550 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 11 12 13 15 17 19 21 23 25 27 29 C C C B B B B B B N N N N N N -0.473060 0.232352 0.232374 0.566358 0.566388 0.594401 0.378948 0.382654 0.378953 -0.293679 -0.319362 -0.316669 -0.316604 -0.319296 -0.293757 1.00000 145.220 -1.512 143.331 -0.233 0.064 87.922 168.229 -2.787 164.993 -0.198 0.057 120.130 -9.9462 -8.6454 -2.7496 -0.0005 0.0003 0.0006 132.7564 151.1841 174.9871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 132.7556 151.1831 174.9853 181.0841 182.0795 195.3105 257.9839 267.0173 292.1440 305.5302 318.4446 347.2017 352.8915 374.5043 378.9411 402.7934 404.2807 453.4037 464.6087 544.5446 553.6890 645.7745 656.9234 659.1943 672.0755 692.0266 703.1083 704.5274 725.1010 727.5663 768.6633 777.5850 849.5494 889.0569 892.2092 939.0753 941.7793 945.5878 946.3962 986.9060 987.2268 1020.2028 1022.5389 1035.8044 1058.9446 1087.7793 1104.7034 1106.3455 1148.5577 1183.9398 1232.6954 1234.4828 1255.0047 1272.5988 1288.0602 1353.8552 1359.1268 1415.8406 1421.8833 1439.8440 1444.3181 1453.8782 1455.5739 1506.1580 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