Gaussian 16 GINC-LOCALHOST WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 11-Mar-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 30 30 (6D, 7F) 6-31G(d) RM062X 6-31G(d) FTS # opt=(calcfc,ts,noeigen) 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:.0907,-.0665,-.7166;-.3481,.1861,-2.1847;-1.2663,-.3181,-2.4802;.4893,-.2956,-2.7176;-.3735,1.2334,-2.4794;-.5543,.3095,1.2462;-1.3765,-.2673,1.6679;-.4618,1.3113,1.6635;.3665,-.2235,1.4734;.0202,-1.6098,-.4158;1.3916,.7672,-.4176;-1.5034,.8538,-.1183;-.024,2.9178,-.3955;-.002,4.1016,-.4938;2.54,-1.4792,-.2281;3.5629,-2.0692,-.0996;-2.5501,-1.4607,-.3887;-3.5641,-2.0724,-.4839;2.5593,-.032,-.2837;3.4693,.4012,-.167;1.2186,2.1879,-.3274;2.0453,2.7718,-.2478;-1.3113,2.2454,-.3574;-2.1099,2.821,-.6043;-2.6122,-.0097,-.3534;-3.5108,.3929,-.5994;-1.2962,-2.1711,-.3225;-1.3875,-3.179,-.2413;1.2967,-2.2204,-.2816;1.3772,-3.2248,-.1629; /home/william/g16/g16 Output=/home/william/Working/P16_SigmaAllyl/m062x/BOCH2/BNB/tsDyo_sA_CH3_BNHB_3_c2v_fr.log chk=tsDyo_sA_CH3_BNHB_3_c2v_fr.chk # opt=(calcfc,ts,noeigen) freq 6-31g(d) nosymm m062x 1/5=1,10=4,11=1,18=20,26=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=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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 1/5=1,11=1,18=20,26=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 1 1 1 2 2 2 6 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 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.553 1.5739 1.5738 1.0883 1.1033 1.0883 1.0892 1.0892 1.0878 1.7491 1.4341 1.4214 1.4213 1.434 1.425 1.4249 1.188 1.4428 1.4529 1.1879 1.4484 1.4484 1.188 1.4528 1.4427 1.0146 1.0153 1.0149 1.0149 1.0153 1.0146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 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 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 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 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 30 109.12 109.0849 121.3437 114.813 99.8516 114.7747 107.8795 110.649 107.8841 113.7551 107.377 93.2739 107.389 93.3601 140.7777 115.9362 113.5176 130.5462 113.5221 115.9208 130.5568 111.2048 111.247 131.9935 119.4742 118.6688 121.8553 119.272 119.2762 121.4202 118.6668 119.4698 121.8614 123.6758 120.5059 115.7316 127.0208 118.4597 114.4605 125.1572 119.2467 115.3649 125.1731 119.2416 115.3538 127.0175 118.4522 114.473 123.6799 120.4977 115.7348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 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 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 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 10 10 10 10 11 11 11 11 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 27 29 27 29 19 21 19 21 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 47.6665 -67.3951 177.5535 -177.7051 67.2333 -47.8182 -70.939 109.0068 161.012 -19.0422 -109.0045 70.8585 19.06 -161.0771 135.4352 -21.6115 21.3848 -135.6619 -101.6654 101.2879 -4.3249 172.7577 175.7405 -7.1769 8.613 -174.9391 -171.4511 4.9967 -8.649 174.8832 171.5132 -4.9546 4.3056 -172.7342 -175.8597 7.1005 46.5025 -139.2899 -162.7757 11.4319 -46.5568 139.2403 162.7305 -11.4723 -169.5036 7.6374 10.0223 -172.8367 -173.8173 11.7752 6.653 -167.7544 -179.1453 -2.5233 -1.2052 175.4167 179.1654 2.5629 1.2253 -175.3771 173.8267 -11.7701 -6.6885 167.7146 169.5381 -7.6437 -9.9426 172.8756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 30 1.00e+00 60 F Berny optimization. saddle point Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03213 0.00176 0.00511 0.00781 0.00785 0.00898 0.00963 0.01076 0.01116 0.01193 0.01271 0.01377 0.01380 0.01407 0.01772 0.01962 0.02188 0.02789 0.03004 0.03102 0.04026 0.04436 0.05406 0.05772 0.06311 0.06945 0.07628 0.09114 0.09272 0.09406 0.09691 0.09751 0.10559 0.10928 0.11134 0.11276 0.11341 0.11592 0.11754 0.12245 0.12818 0.14773 0.14901 0.15177 0.15254 0.15274 0.15994 0.18031 0.18299 0.19562 0.20926 0.22858 0.25314 0.26296 0.26399 0.26618 0.26850 0.28790 0.28909 0.31085 0.31242 0.32256 0.33108 0.33175 0.34965 0.35202 0.35764 0.36357 0.36402 0.36552 0.36939 0.37550 0.38876 0.42475 0.42625 0.43546 0.46211 0.46226 0.46365 0.46420 0.46428 0.46477 0.56655 0.76652 2.382789655e-08 -3.56204844e-08 Linear search 1 2 0.00016966 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.88061 2.97969 2.97950 2.05773 2.09161 2.05770 2.08344 2.04874 2.04875 3.24112 2.70450 2.68506 2.68499 2.70446 2.69247 2.69244 2.24543 2.72526 2.74685 2.24453 2.73651 2.73649 2.24543 2.74662 2.72516 1.91756 1.91800 1.91961 1.91962 1.91802 1.91756 1.93356 1.93378 2.12288 2.00687 1.74196 2.00686 1.87411 1.93938 1.87407 1.87361 1.87388 1.46007 1.97023 2.09028 2.08805 2.04124 1.96419 2.27715 1.96427 2.04113 2.27718 1.95139 1.95070 2.31909 2.08087 2.06734 2.13456 2.08153 2.08163 2.11961 2.06735 2.08079 2.13463 2.16172 2.09935 2.01985 2.21264 2.07014 2.00040 2.20363 2.07885 1.99782 2.20387 2.07873 1.99770 2.21259 2.06998 2.00061 2.16173 2.09925 2.01993 0.79362 -1.20507 3.07948 -3.07939 1.20511 -0.79353 -1.19116 1.91687 2.77368 -0.40148 -1.91683 1.19134 0.40143 -2.77359 1.40811 -1.41225 -0.44863 3.01420 -3.01814 0.44468 -0.16823 2.97034 3.01412 -0.13050 0.19543 -3.02189 -2.98549 0.08038 -0.19531 3.02185 2.98545 -0.08057 0.16753 -2.97080 -3.01465 0.13020 0.78801 -2.43991 -2.76522 0.29004 -0.78887 2.43904 2.76424 -0.29103 -2.98511 0.15334 0.12494 -3.01980 -2.98417 0.24029 0.18873 -2.87000 -3.10443 -0.03528 0.00615 3.07531 3.10435 0.03534 -0.00623 -3.07524 2.98463 -0.23982 -0.18821 2.87053 2.98569 -0.15299 -0.12443 3.02008 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00031 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 -0.00017 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00010 0.00004 -0.00007 0.00006 -0.00030 0.00019 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00013 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00037 0.00033 0.00030 0.00010 0.00006 0.00003 -0.00018 -0.00021 0.00021 0.00018 0.00017 0.00017 -0.00018 -0.00018 0.00023 0.00053 0.00017 0.00047 0.00026 0.00056 0.00012 0.00007 0.00016 0.00011 -0.00009 -0.00002 -0.00012 -0.00005 0.00009 0.00004 0.00009 0.00003 -0.00006 -0.00008 -0.00006 -0.00008 0.00023 0.00023 -0.00017 -0.00017 -0.00016 -0.00019 0.00025 0.00022 -0.00012 -0.00010 -0.00012 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 -0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00006 0.00006 0.00009 0.00007 0.00010 0.00003 0.00008 0.00003 0.00007 0.00014 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00031 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 -0.00017 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00010 0.00004 -0.00007 0.00006 -0.00030 0.00019 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00013 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00037 0.00033 0.00030 0.00010 0.00006 0.00003 -0.00018 -0.00021 0.00021 0.00018 0.00017 0.00017 -0.00018 -0.00018 0.00023 0.00053 0.00017 0.00047 0.00026 0.00056 0.00012 0.00007 0.00016 0.00011 -0.00009 -0.00002 -0.00012 -0.00005 0.00009 0.00004 0.00009 0.00003 -0.00006 -0.00008 -0.00006 -0.00008 0.00023 0.00023 -0.00017 -0.00017 -0.00016 -0.00019 0.00025 0.00022 -0.00012 -0.00010 -0.00012 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 -0.00003 0.00002 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00006 0.00006 0.00009 0.00007 0.00010 0.00003 0.00008 0.00003 0.00007 2.88075 2.97968 2.97950 2.05772 2.09159 2.05770 2.08342 2.04873 2.04875 3.24143 2.70449 2.68507 2.68498 2.70448 2.69246 2.69245 2.24543 2.72526 2.74686 2.24453 2.73651 2.73648 2.24543 2.74662 2.72514 1.91756 1.91800 1.91961 1.91962 1.91802 1.91756 1.93347 1.93360 2.12288 2.00688 1.74199 2.00681 1.87412 1.93936 1.87409 1.87371 1.87392 1.46000 1.97029 2.08997 2.08824 2.04122 1.96422 2.27713 1.96431 2.04111 2.27717 1.95126 1.95071 2.31909 2.08089 2.06735 2.13454 2.08153 2.08164 2.11961 2.06736 2.08081 2.13460 2.16172 2.09935 2.01985 2.21261 2.07015 2.00042 2.20362 2.07885 1.99784 2.20385 2.07874 1.99772 2.21255 2.07000 2.00064 2.16173 2.09924 2.01993 0.79399 -1.20474 3.07978 -3.07929 1.20517 -0.79349 -1.19134 1.91666 2.77389 -0.40130 -1.91666 1.19151 0.40125 -2.77377 1.40834 -1.41172 -0.44846 3.01467 -3.01789 0.44524 -0.16811 2.97041 3.01428 -0.13039 0.19534 -3.02190 -2.98562 0.08032 -0.19522 3.02189 2.98554 -0.08053 0.16747 -2.97089 -3.01470 0.13012 0.78824 -2.43969 -2.76539 0.28987 -0.78903 2.43885 2.76450 -0.29080 -2.98524 0.15324 0.12482 -3.01989 -2.98424 0.24022 0.18865 -2.87007 -3.10446 -0.03525 0.00614 3.07535 3.10438 0.03531 -0.00622 -3.07529 2.98469 -0.23973 -0.18814 2.87063 2.98572 -0.15291 -0.12440 3.02015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.000948 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.896342e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 6 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 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.5244 1.5768 1.5767 1.0889 1.1068 1.0889 1.1025 1.0841 1.0842 1.7151 1.4312 1.4209 1.4208 1.4311 1.4248 1.4248 1.1882 1.4421 1.4536 1.1878 1.4481 1.4481 1.1882 1.4534 1.4421 1.0147 1.015 1.0158 1.0158 1.015 1.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 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 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 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 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 30 110.7847 110.7972 121.6321 114.985 99.8072 114.9844 107.3783 111.1181 107.3761 107.3498 107.3653 83.656 112.886 119.7641 119.6363 116.9544 112.5397 130.471 112.5442 116.9484 130.4728 111.8064 111.7668 132.8739 119.2251 118.4497 122.3013 119.263 119.2685 121.4449 118.4506 119.2205 122.305 123.8572 120.2839 115.7286 126.7747 118.6104 114.6147 126.2589 119.1093 114.4665 126.2722 119.1026 114.4599 126.7719 118.6012 114.6268 123.8578 120.278 115.7334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 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 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 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 10 10 10 10 11 11 11 11 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 27 29 27 29 19 21 19 21 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 45.4712 -69.0452 176.4413 -176.4358 69.0478 -45.4657 -68.2485 109.8284 158.9199 -23.0031 -109.8262 68.2586 23.0003 -158.915 80.6787 -80.916 -25.7045 172.7008 -172.9268 25.4785 -9.6389 170.188 172.6961 -7.477 11.1973 -173.1413 -171.0562 4.6053 -11.1906 173.1395 171.0538 -4.6161 9.599 -170.2145 -172.7265 7.46 45.1499 -139.7967 -158.4354 16.618 -45.1989 139.747 158.3795 -16.6746 -171.0344 8.7855 7.1585 -173.0215 -170.9804 13.7673 10.8133 -164.439 -177.8708 -2.0212 0.3525 176.2021 177.8662 2.0251 -0.357 -176.1981 171.0065 -13.7406 -10.7835 164.4694 171.0674 -8.7655 -7.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:.0907,-.0665,-.7166;-.3481,.1861,-2.1847;-1.2662,-.3181,-2.4802;.4893,-.2956,-2.7176;-.3735,1.2334,-2.4793;-.5542,.3095,1.2462;-1.3765,-.2673,1.6679;-.4618,1.3113,1.6634;.3665,-.2235,1.4734;.0202,-1.6098,-.4157;1.3915,.7672,-.4176;-1.5034,.8538,-.1183;-.024,2.9178,-.3955;-.002,4.1016,-.4938;2.54,-1.4792,-.2281;3.5629,-2.0692,-.0996;-2.5501,-1.4607,-.3887;-3.5641,-2.0724,-.4839;2.5593,-.032,-.2837;3.4693,.4012,-.167;1.2186,2.1879,-.3274;2.0453,2.7718,-.2478;-1.3113,2.2454,-.3574;-2.1099,2.821,-.6043;-2.6122,-.0097,-.3534;-3.5108,.3929,-.5994;-1.2962,-2.1712,-.3225;-1.3875,-3.179,-.2413;1.2967,-2.2204,-.2816;1.3772,-3.2248,-.1629; 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3.930710 0.000000 3.205074 4.297584 4.553520 5.155866 4.552744 1.102509 0.000000 2.528089 3.892533 4.520493 4.478419 4.146696 1.084144 1.761753 0.000000 2.529925 3.893294 4.146236 4.479989 4.521295 1.084153 1.761935 1.806921 0.000000 1.576785 2.552601 2.752757 2.715988 3.538734 2.686493 3.648203 3.180230 2.270123 0.000000 1.576682 2.552707 3.538804 2.716164 2.752907 2.686554 3.646403 2.268449 3.183540 2.753163 0.000000 2.039562 2.584740 2.767354 3.598866 2.767483 1.715127 1.933727 2.441966 2.440497 2.953406 2.953403 0.000000 3.026956 3.320406 4.081776 4.047138 2.752209 3.132526 3.394956 2.850480 4.154819 4.530820 2.568883 2.567624 0.000000 4.194634 4.314693 5.043885 4.998292 3.554153 4.202091 4.289002 3.843207 5.258140 5.715105 3.609278 3.602096 1.188233 0.000000 2.855121 3.870258 4.574588 3.464992 4.574569 3.934023 5.024933 3.671064 3.675352 2.531500 2.531468 4.699111 5.084432 6.131836 0.000000 4.041009 4.981932 5.668658 4.444206 5.668611 4.994714 6.060717 4.645958 4.650393 3.586619 3.586543 5.872898 6.139046 7.128562 1.187756 0.000000 3.027142 3.320625 2.752400 4.047275 4.082076 3.132134 3.398164 4.153612 2.847084 2.568817 4.530835 2.567649 5.059421 6.123426 5.084369 6.139010 0.000000 4.194845 4.315000 3.554476 4.998529 5.044280 4.201622 4.292501 5.257010 3.839223 3.609222 5.715136 3.602105 6.123426 7.132130 6.131773 7.128527 1.188232 0.000000 2.494486 3.480089 4.418364 3.226977 3.871000 3.562781 4.608093 3.036320 3.716144 2.995668 1.420834 4.194336 3.914987 4.861539 1.448097 2.277998 5.301696 6.453798 0.000000 3.443636 4.322396 5.317327 4.002405 4.555668 4.332085 5.312790 3.620945 4.550477 4.003713 2.121922 5.021101 4.300935 5.075583 2.098198 2.472450 6.299228 7.457994 1.014727 0.000000 2.565011 3.156726 4.142090 3.543519 2.844902 3.092098 3.734779 2.511474 3.928539 3.992750 1.431140 3.075785 1.442147 2.272662 3.896361 4.859864 5.254739 6.415413 2.589721 2.870433 0.000000 3.487595 4.024484 5.053865 4.248148 3.630359 3.942987 4.543104 3.183597 4.752173 4.839390 2.114103 4.068484 2.080689 2.452289 4.277639 5.070345 6.257280 7.423249 2.848602 2.760146 1.014965 0.000000 2.765056 2.974526 3.386575 3.970476 2.603606 2.605233 2.643173 2.852187 3.583744 4.084001 3.080342 1.424796 1.453572 2.273848 5.353307 6.505499 3.915019 4.878366 4.486678 5.119986 2.536341 3.404386 0.000000 3.659295 3.582722 3.801401 4.619913 3.058628 3.466382 3.271768 3.788821 4.411748 4.924794 4.054831 2.114264 2.089933 2.454629 6.336857 7.496475 4.327217 5.124827 5.470913 6.083055 3.392331 4.162510 1.015816 0.000000 2.765249 2.975045 2.604103 3.970906 3.387282 2.604617 2.644827 3.583946 2.848450 3.080220 4.084067 1.424778 3.915126 4.878504 5.353213 6.505400 1.453449 2.273748 5.169920 6.095006 4.428818 5.437653 2.611979 2.905963 0.000000 3.659712 3.583761 3.059723 4.620908 3.802716 3.465580 3.272682 4.412492 3.784513 4.054843 4.925091 2.114183 4.327461 5.125100 6.336949 7.496552 2.089754 2.454374 6.091103 6.991892 5.082401 6.071349 2.905946 2.837957 1.015821 0.000000 2.565198 3.156597 2.844642 3.543260 4.142031 3.092145 3.738156 3.926170 2.510601 1.431159 3.992820 3.075924 5.254807 6.415465 3.896396 4.859948 1.442091 2.272560 4.410884 5.419314 5.046612 5.980539 4.428809 5.082161 2.536230 3.392213 0.000000 3.487690 4.024153 3.629909 4.247574 5.053610 3.943206 4.547128 4.749541 3.183011 2.114031 4.839376 4.068714 6.257362 7.423319 4.277528 5.070290 2.080782 2.452333 5.049975 6.036224 5.980498 6.883121 5.437707 6.071174 3.404372 4.162444 1.014975 0.000000 2.494542 3.479987 3.870906 3.226782 4.418263 3.562793 4.609461 3.711889 3.039612 1.420873 2.995640 4.194369 5.301730 6.453822 1.448086 2.278051 3.914932 4.861481 2.526228 3.406835 4.410824 5.050033 5.169952 6.090913 4.486567 5.470943 2.589755 2.848486 0.000000 3.443678 4.322250 4.555510 4.002160 5.317181 4.332041 5.314687 4.546041 3.623734 2.121899 4.003692 5.021091 6.299257 7.458020 2.098242 2.472616 4.300769 5.075393 3.406873 4.186868 5.419258 6.036297 6.095007 6.991660 5.119759 6.082928 2.870355 2.759898 1.014728 0.000000 0.8077604 0.7731060 0.4740085 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=571638905. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 8.23D-02 7.61D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.01D-02 1.53D-02. 87 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.08D-04 1.44D-03. 87 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 5.73D-07 1.00D-04. 87 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 2.60D-09 4.91D-06. 87 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 8.76D-12 2.45D-07. 64 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 2.32D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 586 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 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 -0.003395150 0.002000889 0.009457946 0.000116671 -0.000021873 0.000069533 -0.000069798 0.000052810 0.000074473 -0.000050228 0.000015934 0.000138222 -0.000056587 -0.000050383 0.000009986 0.012022774 -0.006979218 0.002851836 -0.000079085 0.000086146 -0.000033626 -0.000115008 0.000005115 -0.000039878 -0.000092023 0.000023970 -0.000095691 0.000028380 -0.000039961 -0.000026769 0.000105847 -0.000015577 -0.000191493 -0.008690959 0.004945000 -0.012159123 -0.000195627 0.000094042 0.000194101 0.000074474 -0.000012093 -0.000059985 -0.000032307 0.000009831 -0.000417453 -0.000003802 -0.000000754 0.000147633 -0.000164566 0.000129716 0.000108092 0.000043318 -0.000055524 -0.000036992 0.000050631 0.000056547 0.000159284 0.000013387 -0.000051947 0.000023740 0.000087047 -0.000069519 0.000047346 -0.000030568 0.000029804 0.000011712 0.000106153 -0.000102461 -0.000283440 -0.000041556 -0.000051372 0.000079265 0.000230796 -0.000014992 -0.000330776 0.000020859 0.000070369 0.000075776 0.000126920 -0.000018338 0.000053543 -0.000042873 0.000009919 0.000012569 -0.000015940 -0.000056545 0.000149246 0.000048820 0.000010464 0.000010925 0.012159123 0.002483507 8 -600.902868831 PT13115.500S 2026-03-11T16:56:49.000 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 -0.282911 0.150976 0.162912 0.558762 0.558884 0.526136 0.379670 0.392944 0.379566 -0.296832 -0.316372 -0.300489 -0.300196 -0.316150 -0.296900 1.00000 -14.88625 -10.74673 -10.72205 -10.70510 -7.24329 -7.20899 -7.20898 -7.19925 -7.19923 -7.19528 -1.14864 -1.12583 -1.12374 -1.09293 -1.09128 -1.07284 -1.02621 -0.96886 -0.85479 -0.77653 -0.77280 -0.76697 -0.74806 -0.74798 -0.71138 -0.70597 -0.69601 -0.68149 -0.67059 -0.65763 -0.64767 -0.64685 -0.63053 -0.62613 -0.60636 -0.60380 -0.55766 -0.54905 -0.54541 -0.53829 -0.52867 -0.52779 -0.51544 -0.51074 -0.48934 -0.48520 -0.44757 -0.22934 -0.13062 -0.08396 -0.05418 -0.02547 -0.01362 0.00252 0.00837 0.01203 0.01242 0.01368 0.01786 0.03396 0.05279 0.06034 0.07253 0.07297 0.07911 0.08012 0.09677 0.11622 0.11786 0.13102 0.14346 0.14605 0.16025 0.17009 0.17401 0.18282 0.19522 0.20018 0.20425 0.21603 0.22636 0.26963 0.28362 0.29439 0.30603 0.33779 0.36277 0.37382 0.37875 0.38568 0.39927 0.40501 0.42050 0.42236 0.45041 0.45546 0.46547 0.47454 0.47509 0.50313 0.50389 0.52624 0.53210 0.54978 0.55291 0.59796 0.61048 0.63316 0.63396 0.63914 0.65101 0.67781 0.69957 0.70588 0.73709 0.75005 0.76860 0.77375 0.77475 0.78545 0.79187 0.79948 0.80159 0.80696 0.81106 0.81513 0.82319 0.83669 0.85034 0.85064 0.86144 0.86507 0.86831 0.87833 0.90516 0.90952 0.92497 0.92762 0.95464 0.98113 0.98207 1.01242 1.02564 1.02584 1.04762 1.05477 1.05888 1.07925 1.08474 1.09245 1.13410 1.13701 1.15082 1.18108 1.19491 1.20204 1.22473 1.23802 1.23809 1.26380 1.29517 1.31551 1.31606 1.32808 1.36131 1.36388 1.37602 1.39782 1.47489 1.48123 1.49047 1.49547 1.55300 1.55613 1.61228 1.61639 1.62720 1.66664 1.70540 1.70695 1.72163 1.72341 1.76442 1.77854 1.77885 1.79674 1.83104 1.84213 1.84779 1.86413 1.87665 1.88852 1.90306 1.92642 1.93809 1.94926 1.95231 1.98064 1.99103 2.02090 2.03056 2.03426 2.05751 2.07949 2.13533 2.17191 2.19632 2.20686 2.23190 2.24448 2.26434 2.26638 2.29858 2.31662 2.32279 2.32575 2.37052 2.37793 2.38907 2.39882 2.44171 2.45756 2.49205 2.49231 2.53081 2.59975 2.60926 2.64359 2.65053 2.67103 2.75360 2.77044 2.91942 2.95700 3.00591 3.45274 3.45733 3.48437 3.60649 3.60901 3.68709 3.92411 3.94264 4.08640 4.12657 4.23720 4.24763 4.27762 4.37336 4.49967 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 -0.186481 -0.544657 0.228275 0.240596 0.228278 -0.644367 0.271432 0.251369 0.251297 0.528847 0.528681 0.497689 0.353385 0.034663 0.362194 0.032381 0.353210 0.034688 -0.657316 0.365702 -0.678309 0.364023 -0.672274 0.367403 -0.672289 0.367418 -0.678278 0.364037 -0.657297 0.365702 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 175.034 -3.549 170.913 -3.035 1.697 130.857 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9594 0.4799 -1.5894 1.9175 -61.6496 -62.9118 -79.4804 -1.0044 1.2819 -0.6084 6.3643 5.1021 -11.4665 -1.0044 1.2819 -0.6084 17.4027 -38.6070 89.9274 7.7690 27.2744 22.6029 1.3664 0.0865 26.2004 3.1782 -1240.0633 -1209.7385 -434.1932 11.2274 24.4837 10.6737 -8.7483 -8.8876 1.0205 -409.4223 -327.1900 -328.6213 -11.8901 7.7061 -1.0977 0 -600.9028688 4.893E-9 6.156E-6 4.7317289,3.793304,-8.5250329,-0.7467589,0.9530333,-0.4523014 C01 [X(C3H15B6N6)] -0.2175278 0.1203797 0.0866759 -0.000013692 0.000006167 -0.000021118 0.000004602 -0.000002203 -0.000002755 -0.000000951 0.000002143 -0.000000318 -0.000001725 -0.000000911 -0.000001518 0.000001982 0.000000086 -0.000000705 -0.000009497 0.000003070 0.000034131 0.000003368 -0.000002386 0.000005227 -0.000000179 -0.000000269 -0.000005654 0.000001495 0.000002487 0.000003766 -0.000011685 -0.000002196 0.000007684 0.000003336 0.000005898 -0.000002912 0.000026967 -0.000005697 0.000002503 0.000000248 0.000001074 0.000003736 0.000003692 -0.000000021 0.000000882 0.000000306 -0.000003703 -0.000001781 -0.000001907 -0.000003121 -0.000001695 -0.000002150 0.000002356 0.000001523 -0.000001904 0.000002791 0.000000950 -0.000003189 -0.000004058 -0.000002156 0.000000221 -0.000002642 -0.000001462 0.000002995 -0.000001769 -0.000003895 0.000002757 -0.000002110 -0.000000558 0.000003238 -0.000001839 -0.000001149 0.000001517 0.000001255 0.000001165 -0.000003477 -0.000000369 -0.000007110 -0.000000629 0.000002434 0.000000830 -0.000000362 0.000002779 -0.000003355 -0.000002488 0.000000869 -0.000000352 0.000000199 0.000001323 -0.000002064 -0.000003086 -0.000001438 -0.000001840 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:.1209,-.0758,-.7915;-.3258,.1796,-2.2264;-1.2341,-.3415,-2.525;.5171,-.2861,-2.772;-.3615,1.2283,-2.5172;-.6076,.3182,1.2988;-1.423,.7712,1.8864;.3062,.8414,1.5571;-.5751,-.736,1.5495;.0503,-1.6132,-.4487;1.3877,.7932,-.4364;-1.5389,.8428,-.0425;-.058,2.9155,-.364;-.0568,4.1009,-.4465;2.5658,-1.4374,-.2256;3.5946,-2.0099,-.0684;-2.5156,-1.5069,-.386;-3.5212,-2.1333,-.4773;2.564,.009,-.2947;3.4657,.4571,-.1695;1.1993,2.2093,-.3504;2.0178,2.8047,-.2736;-1.3367,2.2258,-.3188;-2.1334,2.799,-.581;-2.6054,-.0573,-.3295;-3.512,.3184,-.5918;-1.252,-2.2019,-.3731;-1.3255,-3.2119,-.3049;1.3369,-2.1991,-.3061;1.4319,-3.2025,-.1883; 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:.1209,-.0758,-.7915;-.3258,.1796,-2.2264;-1.2341,-.3415,-2.525;.5171,-.2861,-2.772;-.3615,1.2283,-2.5172;-.6076,.3182,1.2988;-1.423,.7712,1.8864;.3062,.8414,1.5571;-.5751,-.736,1.5495;.0503,-1.6132,-.4487;1.3877,.7932,-.4364;-1.5389,.8428,-.0425;-.058,2.9155,-.364;-.0568,4.1009,-.4465;2.5658,-1.4374,-.2256;3.5946,-2.0099,-.0684;-2.5156,-1.5069,-.386;-3.5212,-2.1333,-.4773;2.564,.009,-.2947;3.4657,.4571,-.1695;1.1993,2.2093,-.3504;2.0178,2.8047,-.2736;-1.3367,2.2258,-.3188;-2.1334,2.799,-.581;-2.6054,-.0573,-.3295;-3.512,.3184,-.5918;-1.252,-2.2019,-.3731;-1.3255,-3.2119,-.3049;1.3369,-2.1991,-.3061;1.4319,-3.2025,-.1883; 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 1 1 1 2 2 2 6 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 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.5244 1.5768 1.5767 1.0889 1.1068 1.0889 1.1025 1.0841 1.0842 1.7151 1.4312 1.4209 1.4208 1.4311 1.4248 1.4248 1.1882 1.4421 1.4536 1.1878 1.4481 1.4481 1.1882 1.4534 1.4421 1.0147 1.015 1.0158 1.0158 1.015 1.0147 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 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 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 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 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 30 110.7847 110.7972 121.6321 114.985 99.8072 114.9844 107.3783 111.1181 107.3761 107.3498 107.3653 83.656 112.886 119.7641 119.6363 116.9544 112.5397 130.471 112.5442 116.9484 130.4728 111.8064 111.7668 132.8739 119.2251 118.4497 122.3013 119.263 119.2685 121.4449 118.4506 119.2205 122.305 123.8572 120.2839 115.7286 126.7747 118.6104 114.6147 126.2589 119.1093 114.4665 126.2722 119.1026 114.4599 126.7719 118.6012 114.6268 123.8578 120.278 115.7334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 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 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 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 10 10 10 10 11 11 11 11 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 27 29 27 29 19 21 19 21 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 45.4712 -69.0452 176.4413 -176.4358 69.0478 -45.4657 -68.2485 109.8284 158.9199 -23.0031 -109.8262 68.2586 23.0003 -158.915 80.6787 -80.916 -25.7045 172.7008 -172.9268 25.4785 -9.6389 170.188 172.6961 -7.477 11.1973 -173.1413 -171.0562 4.6053 -11.1906 173.1395 171.0538 -4.6161 9.599 -170.2145 -172.7265 7.46 45.1499 -139.7967 -158.4354 16.618 -45.1989 139.747 158.3795 -16.6746 -171.0344 8.7855 7.1585 -173.0215 -170.9804 13.7673 10.8133 -164.439 -177.8708 -2.0212 0.3525 176.2021 177.8662 2.0251 -0.357 -176.1981 171.0065 -13.7406 -10.7835 164.4694 171.0674 -8.7655 -7.1293 173.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02768 0.00170 0.00530 0.00765 0.00773 0.00863 0.00867 0.01027 0.01141 0.01189 0.01231 0.01332 0.01352 0.01358 0.01480 0.01748 0.02080 0.02748 0.02981 0.03020 0.03328 0.03724 0.05160 0.06141 0.06333 0.07539 0.08193 0.09282 0.09292 0.09357 0.09716 0.09725 0.10497 0.10838 0.11120 0.11342 0.11437 0.11614 0.12073 0.12128 0.13115 0.13623 0.14646 0.15018 0.15031 0.15627 0.15880 0.16063 0.16810 0.18478 0.19055 0.20435 0.25451 0.25709 0.26038 0.26471 0.26575 0.27052 0.28574 0.29468 0.30756 0.30954 0.31886 0.32681 0.33204 0.33544 0.35226 0.35780 0.36343 0.36741 0.36827 0.37615 0.38198 0.41895 0.42134 0.43123 0.46046 0.46095 0.46308 0.46316 0.46370 0.46414 0.51361 0.62282 A12 D13 D10 D9 D14 1 0.28378 0.24699 -0.24688 -0.21792 0.21780 R10 D18 D19 D43 D39 Angle between quadratic step and forces= 84.60 degrees. 1 2 0.00030087 0.00000014 0.00000012 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 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 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 2.88061 2.97969 2.97950 2.05773 2.09161 2.05770 2.08344 2.04874 2.04875 3.24112 2.70450 2.68506 2.68499 2.70446 2.69247 2.69244 2.24543 2.72526 2.74685 2.24453 2.73651 2.73649 2.24543 2.74662 2.72516 1.91756 1.91800 1.91961 1.91962 1.91802 1.91756 1.93356 1.93378 2.12288 2.00687 1.74196 2.00686 1.87411 1.93938 1.87407 1.87361 1.87388 1.46007 1.97023 2.09028 2.08805 2.04124 1.96419 2.27715 1.96427 2.04113 2.27718 1.95139 1.95070 2.31909 2.08087 2.06734 2.13456 2.08153 2.08163 2.11961 2.06735 2.08079 2.13463 2.16172 2.09935 2.01985 2.21264 2.07014 2.00040 2.20363 2.07885 1.99782 2.20387 2.07873 1.99770 2.21259 2.06998 2.00061 2.16173 2.09925 2.01993 0.79362 -1.20507 3.07948 -3.07939 1.20511 -0.79353 -1.19116 1.91687 2.77368 -0.40148 -1.91683 1.19134 0.40143 -2.77359 1.40811 -1.41225 -0.44863 3.01420 -3.01814 0.44468 -0.16823 2.97034 3.01412 -0.13050 0.19543 -3.02189 -2.98549 0.08038 -0.19531 3.02185 2.98545 -0.08057 0.16753 -2.97080 -3.01465 0.13020 0.78801 -2.43991 -2.76522 0.29004 -0.78887 2.43904 2.76424 -0.29103 -2.98511 0.15334 0.12494 -3.01980 -2.98417 0.24029 0.18873 -2.87000 -3.10443 -0.03528 0.00615 3.07531 3.10435 0.03534 -0.00623 -3.07524 2.98463 -0.23982 -0.18821 2.87053 2.98569 -0.15299 -0.12443 3.02008 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00000 0.00050 -0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 -0.00027 -0.00002 -0.00002 0.00006 -0.00004 0.00003 -0.00004 0.00004 0.00023 0.00006 -0.00006 0.00006 -0.00056 0.00036 -0.00002 0.00006 -0.00004 0.00008 -0.00006 -0.00002 -0.00026 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00045 0.00039 0.00033 -0.00003 -0.00009 -0.00015 -0.00036 -0.00037 0.00031 0.00030 0.00034 0.00032 -0.00029 -0.00032 0.00050 0.00105 0.00030 0.00085 0.00056 0.00110 0.00026 0.00017 0.00027 0.00018 -0.00015 -0.00004 -0.00016 -0.00005 0.00014 0.00004 0.00017 0.00007 -0.00010 -0.00012 -0.00013 -0.00015 0.00043 0.00041 -0.00028 -0.00030 -0.00027 -0.00033 0.00049 0.00043 -0.00020 -0.00018 -0.00019 -0.00017 -0.00013 -0.00011 -0.00014 -0.00013 -0.00005 0.00005 -0.00002 0.00007 0.00005 -0.00005 0.00003 -0.00008 0.00004 0.00010 0.00005 0.00011 0.00006 0.00015 0.00006 0.00014 0.00023 -0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00005 -0.00001 -0.00000 0.00050 -0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00018 -0.00027 -0.00002 -0.00002 0.00006 -0.00004 0.00003 -0.00004 0.00004 0.00023 0.00006 -0.00006 0.00006 -0.00056 0.00036 -0.00002 0.00006 -0.00004 0.00008 -0.00006 -0.00002 -0.00026 0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00045 0.00039 0.00033 -0.00003 -0.00009 -0.00015 -0.00036 -0.00037 0.00031 0.00030 0.00034 0.00032 -0.00029 -0.00032 0.00050 0.00105 0.00030 0.00085 0.00056 0.00110 0.00026 0.00017 0.00027 0.00018 -0.00015 -0.00004 -0.00016 -0.00005 0.00014 0.00004 0.00017 0.00007 -0.00010 -0.00012 -0.00013 -0.00015 0.00043 0.00041 -0.00028 -0.00030 -0.00027 -0.00033 0.00049 0.00043 -0.00020 -0.00018 -0.00019 -0.00017 -0.00013 -0.00011 -0.00014 -0.00013 -0.00005 0.00005 -0.00002 0.00007 0.00005 -0.00005 0.00003 -0.00008 0.00004 0.00010 0.00005 0.00011 0.00006 0.00015 0.00006 0.00014 2.88084 2.97967 2.97949 2.05773 2.09158 2.05770 2.08340 2.04873 2.04875 3.24162 2.70449 2.68507 2.68497 2.70449 2.69245 2.69244 2.24543 2.72524 2.74687 2.24453 2.73651 2.73647 2.24543 2.74662 2.72513 1.91755 1.91800 1.91961 1.91962 1.91802 1.91756 1.93338 1.93350 2.12286 2.00685 1.74202 2.00681 1.87414 1.93934 1.87410 1.87384 1.87394 1.46002 1.97030 2.08972 2.08840 2.04122 1.96425 2.27711 1.96434 2.04108 2.27716 1.95113 1.95072 2.31910 2.08090 2.06734 2.13453 2.08154 2.08164 2.11960 2.06737 2.08083 2.13457 2.16171 2.09935 2.01985 2.21259 2.07017 2.00043 2.20362 2.07884 1.99783 2.20381 2.07875 1.99774 2.21254 2.07000 2.00064 2.16174 2.09924 2.01993 0.79408 -1.20468 3.07981 -3.07941 1.20502 -0.79368 -1.19153 1.91649 2.77399 -0.40118 -1.91649 1.19165 0.40114 -2.77391 1.40861 -1.41120 -0.44833 3.01504 -3.01758 0.44579 -0.16797 2.97051 3.01438 -0.13032 0.19528 -3.02193 -2.98565 0.08033 -0.19517 3.02190 2.98562 -0.08049 0.16743 -2.97093 -3.01477 0.13005 0.78845 -2.43950 -2.76550 0.28974 -0.78914 2.43871 2.76474 -0.29060 -2.98531 0.15316 0.12475 -3.01996 -2.98430 0.24017 0.18858 -2.87013 -3.10448 -0.03523 0.00613 3.07538 3.10440 0.03529 -0.00621 -3.07531 2.98467 -0.23972 -0.18816 2.87064 2.98575 -0.15284 -0.12437 3.02022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001764 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085748e-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 1 1 1 2 2 2 6 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 10 11 3 4 5 7 8 9 12 27 29 19 21 23 25 14 21 23 16 19 29 18 25 27 20 22 24 26 28 30 1.5244 1.5768 1.5767 1.0889 1.1068 1.0889 1.1025 1.0841 1.0842 1.7151 1.4312 1.4209 1.4208 1.4311 1.4248 1.4248 1.1882 1.4421 1.4536 1.1878 1.4481 1.4481 1.1882 1.4534 1.4421 1.0147 1.015 1.0158 1.0158 1.015 1.0147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 1 1 3 3 4 7 7 7 8 8 9 1 1 27 1 1 19 6 6 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 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 10 11 11 3 4 5 4 5 5 8 9 12 9 12 12 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 30 110.7847 110.7972 121.6321 114.985 99.8072 114.9844 107.3783 111.1181 107.3761 107.3498 107.3653 83.656 112.886 119.7641 119.6363 116.9544 112.5397 130.471 112.5442 116.9484 130.4728 111.8064 111.7668 132.8739 119.2251 118.4497 122.3013 119.263 119.2685 121.4449 118.4506 119.2205 122.305 123.8572 120.2839 115.7286 126.7747 118.6104 114.6147 126.2589 119.1093 114.4665 126.2722 119.1026 114.4599 126.7719 118.6012 114.6268 123.8578 120.278 115.7334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 2 2 11 11 2 2 10 10 7 7 8 8 9 9 1 1 29 29 1 1 27 27 1 1 21 21 1 1 19 19 6 6 25 25 6 6 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 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 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 10 10 10 10 11 11 11 11 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 27 29 27 29 19 21 19 21 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 45.4712 -69.0452 176.4413 -176.4358 69.0478 -45.4657 -68.2485 109.8284 158.9199 -23.0031 -109.8262 68.2586 23.0003 -158.915 80.6787 -80.916 -25.7045 172.7008 -172.9268 25.4785 -9.6389 170.188 172.6961 -7.477 11.1973 -173.1413 -171.0562 4.6053 -11.1906 173.1395 171.0538 -4.6161 9.599 -170.2145 -172.7265 7.46 45.1499 -139.7967 -158.4354 16.618 -45.1989 139.747 158.3795 -16.6746 -171.0344 8.7855 7.1585 -173.0215 -170.9804 13.7673 10.8133 -164.439 -177.8708 -2.0212 0.3525 176.2021 177.8662 2.0251 -0.357 -176.1981 171.0065 -13.7406 -10.7835 164.4694 171.0674 -8.7655 -7.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.524355 0.000000 2.216205 1.088903 0.000000 2.030643 1.106832 1.769391 0.000000 2.216186 1.088886 1.796044 1.769352 0.000000 2.248388 3.539141 3.930541 4.266302 3.930710 0.000000 3.205074 4.297584 4.553520 5.155866 4.552744 1.102509 0.000000 2.528089 3.892533 4.520493 4.478419 4.146696 1.084144 1.761753 0.000000 2.529925 3.893294 4.146236 4.479989 4.521295 1.084153 1.761935 1.806921 0.000000 1.576785 2.552601 2.752757 2.715988 3.538734 2.686493 3.648203 3.180230 2.270123 0.000000 1.576682 2.552707 3.538804 2.716164 2.752907 2.686554 3.646403 2.268449 3.183540 2.753163 0.000000 2.039562 2.584740 2.767354 3.598866 2.767483 1.715127 1.933727 2.441966 2.440497 2.953406 2.953403 0.000000 3.026956 3.320406 4.081776 4.047138 2.752209 3.132526 3.394956 2.850480 4.154819 4.530820 2.568883 2.567624 0.000000 4.194634 4.314693 5.043885 4.998292 3.554153 4.202091 4.289002 3.843207 5.258140 5.715105 3.609278 3.602096 1.188233 0.000000 2.855121 3.870258 4.574588 3.464992 4.574569 3.934023 5.024933 3.671064 3.675352 2.531500 2.531468 4.699111 5.084432 6.131836 0.000000 4.041009 4.981932 5.668658 4.444206 5.668611 4.994714 6.060717 4.645958 4.650393 3.586619 3.586543 5.872898 6.139046 7.128562 1.187756 0.000000 3.027142 3.320625 2.752400 4.047275 4.082076 3.132134 3.398164 4.153612 2.847084 2.568817 4.530835 2.567649 5.059421 6.123426 5.084369 6.139010 0.000000 4.194845 4.315000 3.554476 4.998529 5.044280 4.201622 4.292501 5.257010 3.839223 3.609222 5.715136 3.602105 6.123426 7.132130 6.131773 7.128527 1.188232 0.000000 2.494486 3.480089 4.418364 3.226977 3.871000 3.562781 4.608093 3.036320 3.716144 2.995668 1.420834 4.194336 3.914987 4.861539 1.448097 2.277998 5.301696 6.453798 0.000000 3.443636 4.322396 5.317327 4.002405 4.555668 4.332085 5.312790 3.620945 4.550477 4.003713 2.121922 5.021101 4.300935 5.075583 2.098198 2.472450 6.299228 7.457994 1.014727 0.000000 2.565011 3.156726 4.142090 3.543519 2.844902 3.092098 3.734779 2.511474 3.928539 3.992750 1.431140 3.075785 1.442147 2.272662 3.896361 4.859864 5.254739 6.415413 2.589721 2.870433 0.000000 3.487595 4.024484 5.053865 4.248148 3.630359 3.942987 4.543104 3.183597 4.752173 4.839390 2.114103 4.068484 2.080689 2.452289 4.277639 5.070345 6.257280 7.423249 2.848602 2.760146 1.014965 0.000000 2.765056 2.974526 3.386575 3.970476 2.603606 2.605233 2.643173 2.852187 3.583744 4.084001 3.080342 1.424796 1.453572 2.273848 5.353307 6.505499 3.915019 4.878366 4.486678 5.119986 2.536341 3.404386 0.000000 3.659295 3.582722 3.801401 4.619913 3.058628 3.466382 3.271768 3.788821 4.411748 4.924794 4.054831 2.114264 2.089933 2.454629 6.336857 7.496475 4.327217 5.124827 5.470913 6.083055 3.392331 4.162510 1.015816 0.000000 2.765249 2.975045 2.604103 3.970906 3.387282 2.604617 2.644827 3.583946 2.848450 3.080220 4.084067 1.424778 3.915126 4.878504 5.353213 6.505400 1.453449 2.273748 5.169920 6.095006 4.428818 5.437653 2.611979 2.905963 0.000000 3.659712 3.583761 3.059723 4.620908 3.802716 3.465580 3.272682 4.412492 3.784513 4.054843 4.925091 2.114183 4.327461 5.125100 6.336949 7.496552 2.089754 2.454374 6.091103 6.991892 5.082401 6.071349 2.905946 2.837957 1.015821 0.000000 2.565198 3.156597 2.844642 3.543260 4.142031 3.092145 3.738156 3.926170 2.510601 1.431159 3.992820 3.075924 5.254807 6.415465 3.896396 4.859948 1.442091 2.272560 4.410884 5.419314 5.046612 5.980539 4.428809 5.082161 2.536230 3.392213 0.000000 3.487690 4.024153 3.629909 4.247574 5.053610 3.943206 4.547128 4.749541 3.183011 2.114031 4.839376 4.068714 6.257362 7.423319 4.277528 5.070290 2.080782 2.452333 5.049975 6.036224 5.980498 6.883121 5.437707 6.071174 3.404372 4.162444 1.014975 0.000000 2.494542 3.479987 3.870906 3.226782 4.418263 3.562793 4.609461 3.711889 3.039612 1.420873 2.995640 4.194369 5.301730 6.453822 1.448086 2.278051 3.914932 4.861481 2.526228 3.406835 4.410824 5.050033 5.169952 6.090913 4.486567 5.470943 2.589755 2.848486 0.000000 3.443678 4.322250 4.555510 4.002160 5.317181 4.332041 5.314687 4.546041 3.623734 2.121899 4.003692 5.021091 6.299257 7.458020 2.098242 2.472616 4.300769 5.075393 3.406873 4.186868 5.419258 6.036297 6.095007 6.991660 5.119759 6.082928 2.870355 2.759898 1.014728 0.000000 0.8077604 0.7731060 0.4740085 1 -600.902868831 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=571638905. 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= 8.42D+01 3.17D+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= 4.13D+00 2.51D-01. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 5.49D-02 3.59D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 3.49D-04 2.07D-03. 90 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 1.65D-06 1.18D-04. 90 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 5.49D-09 6.32D-06. 63 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 1.55D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 1.14D-14 1.08D-09 XBig12= 3.35D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 606 with 93 vectors. Isotropic polarizability for W= 0.000000 132.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5783.900S 2026-03-11T16:59:30.000 -14.88625 -10.74673 -10.72205 -10.70510 -7.24329 -7.20899 -7.20897 -7.19925 -7.19923 -7.19528 -1.14864 -1.12583 -1.12374 -1.09293 -1.09128 -1.07284 -1.02621 -0.96886 -0.85479 -0.77653 -0.77280 -0.76697 -0.74806 -0.74798 -0.71138 -0.70597 -0.69600 -0.68149 -0.67059 -0.65763 -0.64767 -0.64685 -0.63053 -0.62613 -0.60636 -0.60380 -0.55766 -0.54905 -0.54541 -0.53829 -0.52867 -0.52779 -0.51544 -0.51074 -0.48934 -0.48520 -0.44757 -0.22934 -0.13062 -0.08396 -0.05418 -0.02547 -0.01362 0.00252 0.00837 0.01203 0.01242 0.01368 0.01786 0.03396 0.05279 0.06034 0.07253 0.07297 0.07911 0.08012 0.09677 0.11622 0.11786 0.13102 0.14346 0.14605 0.16025 0.17009 0.17401 0.18282 0.19522 0.20018 0.20425 0.21603 0.22636 0.26963 0.28362 0.29439 0.30603 0.33779 0.36277 0.37382 0.37875 0.38568 0.39927 0.40501 0.42050 0.42236 0.45041 0.45546 0.46547 0.47454 0.47509 0.50313 0.50389 0.52624 0.53210 0.54978 0.55291 0.59796 0.61048 0.63316 0.63396 0.63914 0.65101 0.67781 0.69957 0.70588 0.73709 0.75005 0.76860 0.77375 0.77475 0.78545 0.79187 0.79948 0.80159 0.80696 0.81106 0.81513 0.82319 0.83669 0.85034 0.85064 0.86144 0.86507 0.86831 0.87833 0.90516 0.90952 0.92497 0.92762 0.95464 0.98113 0.98207 1.01242 1.02564 1.02584 1.04762 1.05477 1.05888 1.07925 1.08474 1.09245 1.13410 1.13701 1.15082 1.18108 1.19491 1.20204 1.22473 1.23802 1.23809 1.26380 1.29517 1.31551 1.31606 1.32808 1.36131 1.36388 1.37602 1.39782 1.47489 1.48123 1.49047 1.49547 1.55300 1.55613 1.61228 1.61639 1.62720 1.66664 1.70540 1.70695 1.72163 1.72341 1.76442 1.77854 1.77885 1.79674 1.83104 1.84213 1.84779 1.86413 1.87665 1.88852 1.90306 1.92642 1.93809 1.94926 1.95231 1.98064 1.99103 2.02090 2.03056 2.03426 2.05751 2.07949 2.13533 2.17191 2.19632 2.20686 2.23190 2.24448 2.26434 2.26638 2.29858 2.31662 2.32279 2.32575 2.37052 2.37793 2.38907 2.39882 2.44171 2.45756 2.49205 2.49231 2.53081 2.59975 2.60926 2.64359 2.65053 2.67103 2.75360 2.77044 2.91942 2.95700 3.00591 3.45274 3.45733 3.48437 3.60649 3.60901 3.68709 3.92411 3.94264 4.08640 4.12657 4.23720 4.24763 4.27762 4.37336 4.49967 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 -0.186481 -0.544657 0.228275 0.240596 0.228278 -0.644367 0.271432 0.251370 0.251297 0.528847 0.528681 0.497689 0.353384 0.034663 0.362194 0.032381 0.353210 0.034688 -0.657316 0.365702 -0.678309 0.364023 -0.672275 0.367403 -0.672290 0.367418 -0.678278 0.364037 -0.657297 0.365702 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 -0.186481 0.152491 0.129731 0.528847 0.528681 0.497689 0.388047 0.394575 0.387899 -0.291614 -0.314286 -0.304872 -0.304871 -0.314241 -0.291595 1.00000 151.795 -2.351 148.763 -2.023 1.371 96.796 177.680 -5.233 171.098 -6.246 3.652 133.044 -285.2754 -3.9378 -0.0005 0.0005 0.0007 6.5805 10.7850 110.3181 127.0406 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 -285.2751 110.3146 127.0070 142.9186 196.3283 203.0246 238.9710 273.6176 288.2234 289.8703 299.2141 302.9304 313.9602 330.4435 381.4547 392.7715 393.1195 416.6110 474.0234 494.3033 583.4057 627.3189 640.6865 652.5478 659.1965 680.9345 694.4487 704.4173 721.1509 734.7836 762.3390 770.5039 772.3469 847.6022 864.7412 901.0083 927.5549 931.8286 941.3826 950.6466 956.4493 964.0954 973.1530 1031.2042 1046.9918 1064.5966 1120.9989 1142.1886 1178.1218 1185.0710 1229.6723 1233.6583 1264.9037 1329.9318 1334.6153 1342.8369 1356.1773 1362.4131 1401.4458 1411.1669 1435.5918 1449.6651 1450.9222 1467.9847 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