Gaussian 16 GINC-EXP-1-09 CLIN7 1a'-2a' ES64L-G16RevC.01 20-Apr-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6879,1.8903,-.528;.71,1.3013,-.7439;1.0533,.1888,.3088;-.1978,-.6773,.6312;-1.478,-.3946,.2235;-1.7662,.8036,-.6371;-.7532,2.3733,.4538;-1.8643,.459,-1.6806;-2.7568,1.1942,-.3764;1.9854,-.8427,-.3;1.4688,-1.7647,-1.1837;1.6537,.7917,1.5937;1.8615,.0193,2.3417;2.5886,1.3186,1.3777;.9595,1.5072,2.0424;.7627,.8899,-1.7585;1.4731,2.0831,-.6849;-.8697,2.6707,-1.2732;-2.624,-1.2804,.5948;-2.3118,-2.1787,1.1316;-3.3204,-.7183,1.2315;-3.1941,-1.5721,-.2956;.3957,-1.7594,-.2809;-.0803,-1.3499,1.486;2.0373,-2.6508,-1.4499;2.9784,-.9896,.1268;.6981,-1.4868,-1.9075; g16 Output=/home/clin7/P02/QM/mono/1a’-2a’/CL_P02_mono_1a-2a.log chk=mono_1a-2a.chk nprocshared=8 mem=16GB # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=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=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a'-2a' Add virtual bond connecting atoms H23 and C4 Dist= 2.90D+00. Add virtual bond connecting atoms H23 and C11 Dist= 2.65D+00. 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.5322 1.5348 1.0962 1.0942 1.5696 1.0961 1.0941 1.5554 1.5177 1.5411 1.3729 1.5347 1.094 1.5031 1.4953 1.1033 1.0962 1.3776 1.0907 1.4024 1.0859 1.0932 1.0951 1.0946 1.0933 1.092 1.0983 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 25 3 3 3 13 13 14 5 5 5 20 20 21 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 23 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 11 111.029 110.4787 109.2535 109.5002 109.8716 106.6075 112.1794 108.5693 110.7387 110.1368 108.5313 106.5338 110.9631 110.3048 111.5323 101.4627 111.0038 111.1662 125.0134 87.6107 114.6992 109.2273 117.3136 89.384 120.8659 121.256 117.8658 112.891 110.5354 111.4481 108.0334 108.7345 104.828 118.8063 119.5825 120.1501 82.6143 120.4621 121.2655 124.1525 83.4477 114.4714 111.5555 110.8915 110.5367 108.1943 107.5617 107.958 112.9691 109.069 110.754 108.5009 109.2011 106.0908 132.9368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 3 5 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 26 26 10 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 11 11 11 23 23 23 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 11 11 11 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 27 4 4 4 -59.7039 62.2437 178.8726 61.9865 -176.0659 -59.437 178.9623 -59.0901 57.5388 51.0702 -70.0612 173.7852 -71.1905 167.6782 51.5245 172.0405 50.9092 -65.2444 37.7078 149.3417 -86.6112 -83.3413 28.2926 152.3396 160.3891 -87.9769 36.0701 -9.4915 102.4221 -169.3563 -126.6762 -14.7626 73.4589 115.1272 -132.9592 -44.7377 -75.5478 118.2171 42.1148 -124.1204 160.1943 -6.0409 178.0474 -61.2805 58.4157 53.7512 174.4233 -65.8805 -58.3927 62.2794 -178.0244 1.9598 -179.3408 -99.018 79.6814 161.3509 -19.9497 -10.8172 115.5986 -125.5692 -22.6201 99.9213 -146.8369 158.6375 -78.8211 34.4208 -4.6847 116.0568 -127.5458 174.0524 -65.206 51.1913 -39.6823 -165.1688 38.0007 126.4727 0.9862 -155.8443 31.2743 153.2667 -91.5235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 235 A 235 A 399 235 559.1532952648 27 1.00e+00 60 F Berny optimization. saddle point Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03833 0.00123 0.00185 0.00207 0.00265 0.00397 0.00420 0.00856 0.01368 0.01620 0.02237 0.02585 0.02838 0.02850 0.03231 0.03549 0.03897 0.03925 0.04120 0.04415 0.04554 0.04620 0.04798 0.04986 0.05273 0.05429 0.05667 0.05728 0.06364 0.07110 0.07293 0.07524 0.07739 0.08034 0.08678 0.09972 0.10571 0.11255 0.11502 0.12303 0.12375 0.13490 0.13708 0.14195 0.14701 0.15807 0.16387 0.18719 0.20197 0.21241 0.21987 0.23979 0.26457 0.27062 0.28615 0.29881 0.32080 0.32630 0.33788 0.33810 0.33969 0.34179 0.34317 0.34407 0.34517 0.34569 0.34658 0.34809 0.35069 0.35181 0.35247 0.35832 0.36856 0.45015 0.49441 4.133216422e-09 -1.22206860e-08 Linear search 1 2 0.00019725 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.87886 2.88329 2.06855 2.06429 2.94274 2.06886 2.06491 2.92174 2.85883 2.89390 2.58237 2.89643 2.06520 2.82716 2.81276 2.08086 2.06883 2.59340 2.05929 2.62911 2.04839 2.06313 2.06590 2.06494 2.06233 2.06007 2.07135 2.06850 1.93495 1.92843 1.90905 1.91092 1.91897 1.86010 1.95637 1.89540 1.93380 1.92474 1.89355 1.85755 1.93723 1.92847 1.94955 1.75670 1.93850 1.94510 2.18099 1.51155 2.00733 1.88173 2.05618 1.56342 2.10910 2.11525 2.05867 1.96677 1.93256 1.94698 1.88687 1.89576 1.82877 2.07716 2.08557 2.09208 1.40387 2.10445 2.11640 2.15537 1.47369 2.00844 1.94772 1.93634 1.92734 1.88983 1.87677 1.88351 1.97204 1.90220 1.93257 1.89360 1.90675 1.85243 2.34453 -1.05407 1.07681 3.11106 1.06775 -3.08456 -1.05030 3.11014 -1.04216 0.99209 0.89797 -1.21783 3.03588 -1.23410 2.93328 0.90381 3.01110 0.89530 -1.13417 0.65622 2.58970 -1.51760 -1.45784 0.47564 2.65153 2.79725 -1.55245 0.62344 -0.14426 1.76550 -2.98273 -2.18601 -0.27626 1.25870 2.03580 -2.33763 -0.80267 -1.25408 2.14139 0.79414 -2.09358 2.85067 -0.03704 3.10240 -1.07166 1.01590 0.92929 3.03842 -1.15721 -1.01420 1.09493 -3.10070 0.00726 3.12899 -1.71290 1.40883 2.83804 -0.32341 -0.19949 1.99482 -2.20813 -0.38345 1.75817 -2.54986 2.77738 -1.36419 0.61096 -0.08641 2.02004 -2.23176 3.03588 -1.14085 0.89053 -0.73670 -2.89039 0.61504 2.15006 -0.00364 -2.78140 0.58020 2.68277 -1.56717 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -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 0.00001 -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 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0.00009 -0.00015 -0.00029 -0.00015 -0.00009 -0.00024 -0.00010 -0.00009 -0.00024 -0.00009 0.00062 0.00060 0.00055 0.00053 0.00054 0.00052 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006 0.00004 0.00003 0.00003 0.00004 0.00000 0.00023 0.00019 0.00004 0.00000 0.00015 0.00007 0.00013 0.00009 0.00009 0.00007 0.00012 0.00012 0.00010 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 -0.00030 -0.00003 -0.00028 -0.00028 -0.00001 -0.00026 0.00009 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00013 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00000 0.00028 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00011 0.00003 0.00004 -0.00003 -0.00011 0.00002 -0.00005 0.00001 0.00018 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 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2.59336 2.05929 2.62939 2.04839 2.06312 2.06590 2.06494 2.06233 2.06007 2.07135 2.06850 1.93494 1.92843 1.90905 1.91093 1.91895 1.86010 1.95638 1.89540 1.93380 1.92473 1.89355 1.85755 1.93722 1.92848 1.94958 1.75659 1.93853 1.94514 2.18096 1.51144 2.00735 1.88168 2.05619 1.56360 2.10912 2.11523 2.05867 1.96680 1.93256 1.94698 1.88686 1.89575 1.82876 2.07721 2.08556 2.09206 1.40357 2.10451 2.11640 2.15527 1.47386 2.00846 1.94772 1.93634 1.92734 1.88983 1.87678 1.88351 1.97204 1.90220 1.93258 1.89359 1.90675 1.85243 2.34469 -1.05410 1.07678 3.11103 1.06775 -3.08456 -1.05031 3.11014 -1.04217 0.99208 0.89787 -1.21793 3.03580 -1.23421 2.93316 0.90371 3.01099 0.89518 -1.13427 0.65636 2.58970 -1.51751 -1.45770 0.47564 2.65161 2.79740 -1.55245 0.62352 -0.14440 1.76520 -2.98288 -2.18610 -0.27650 1.25861 2.03571 -2.33787 -0.80276 -1.25346 2.14198 0.79469 -2.09305 2.85122 -0.03652 3.10237 -1.07169 1.01587 0.92923 3.03836 -1.15727 -1.01416 1.09496 -3.10067 0.00729 3.12899 -1.71268 1.40902 2.83808 -0.32341 -0.19934 1.99489 -2.20800 -0.38336 1.75826 -2.54979 2.77750 -1.36407 0.61106 -0.08636 2.02010 -2.23170 3.03590 -1.14083 0.89056 -0.73700 -2.89042 0.61475 2.14978 -0.00364 -2.78166 0.58029 2.68272 -1.56710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001001 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.043740e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.5234 1.5258 1.0946 1.0924 1.5572 1.0948 1.0927 1.5461 1.5128 1.5314 1.3665 1.5327 1.0929 1.4961 1.4884 1.1011 1.0948 1.3724 1.0897 1.3913 1.084 1.0918 1.0932 1.0927 1.0913 1.0901 1.0961 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 25 3 3 3 13 13 14 5 5 5 20 20 21 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 23 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 11 110.8644 110.491 109.3804 109.4874 109.9486 106.5759 112.0919 108.5984 110.7984 110.2793 108.4926 106.4296 110.9951 110.4931 111.7012 100.6514 111.0677 111.4459 124.9618 86.6052 115.0115 107.8154 117.8103 89.5773 120.8425 121.1948 117.9533 112.6879 110.7276 111.5536 108.1096 108.6191 104.7809 119.0126 119.4944 119.8675 80.4356 120.5761 121.261 123.4934 84.436 115.075 111.5961 110.944 110.4282 108.2793 107.5312 107.9173 112.9897 108.9881 110.7283 108.495 109.2488 106.1363 134.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 3 5 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 26 26 10 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 11 11 11 23 23 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 11 11 11 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 27 4 4 -60.394 61.6965 178.2504 61.1776 -176.732 -60.178 178.198 -59.7116 56.8424 51.4501 -69.7765 173.9434 -70.7087 168.0647 51.7846 172.5234 51.2968 -64.9833 37.5986 148.3787 -86.9519 -83.5279 27.2523 151.9217 160.2708 -88.949 35.7204 -8.2653 101.1555 -170.8979 -125.2492 -15.8284 72.1182 116.643 -133.9362 -45.9896 -71.8535 122.6925 45.5009 -119.9532 163.3316 -2.1224 177.7545 -61.4015 58.2069 53.2446 174.0886 -66.303 -58.1094 62.7346 -177.657 0.4158 179.278 -98.142 80.7202 162.6076 -18.5301 -11.4298 114.2946 -126.5166 -21.9698 100.7358 -146.0964 159.132 -78.1624 35.0055 -4.9511 115.7399 -127.8703 173.943 -65.3661 51.0238 -42.2096 -165.6072 35.239 123.1892 -0.2084 -159.3623 33.243 153.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6536,1.8815,-.5351;.7277,1.2768,-.7525;1.0621,.1848,.3061;-.1899,-.6543,.651;-1.46,-.3744,.2316;-1.7371,.812,-.6366;-.7098,2.3664,.4446;-1.8409,.4597,-1.6747;-2.7227,1.2122,-.3776;1.9549,-.8789,-.2942;1.4237,-1.7574,-1.2049;1.6835,.7907,1.5678;1.8812,.0276,2.3252;2.6245,1.2955,1.336;1.0083,1.5254,2.0098;.7684,.8528,-1.761;1.5001,2.0485,-.7103;-.829,2.6616,-1.2794;-2.6048,-1.2507,.6017;-2.2984,-2.1446,1.1454;-3.3002,-.6827,1.2303;-3.1704,-1.5456,-.2879;.3853,-1.7278,-.2795;-.0709,-1.3355,1.4972;1.9579,-2.6609,-1.4759;2.9203,-1.0906,.1647;.6574,-1.4422,-1.9158; 1.6782273 1.1380737 0.9448989 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=393010415. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 78 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.09D-01 1.65D-01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 2.07D-02 4.70D-02. 78 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 1.42D-04 1.67D-03. 78 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 4.42D-07 7.19D-05. 78 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 6.07D-10 1.88D-06. 47 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 5.07D-13 7.44D-08. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 5.24D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 440 with 84 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 6 6 6 6 6 6 1 1 1 6 6 6 1 1 1 1 1 1 6 1 1 1 1 1 1 1 1 0.000938761 -0.003881040 0.000162173 -0.002187479 -0.002002861 0.002436343 -0.001358992 0.000906014 0.000052963 0.000688856 0.002438140 -0.002161333 0.000712043 0.000042477 -0.000877953 0.002960222 -0.000030683 0.001217535 0.000075533 -0.000714593 -0.000964833 0.000220084 0.000184905 0.001453807 0.001041745 -0.000477354 -0.000080177 -0.004777634 -0.000897130 -0.000498218 0.000339441 0.001873372 0.002883194 -0.001263166 -0.001429879 -0.002617780 -0.000387127 0.000774160 -0.001015580 -0.001155197 -0.000602562 -0.000010691 0.000588330 -0.000911363 -0.000783187 -0.000043623 -0.000010577 0.000948600 -0.000751019 -0.000796474 0.000156603 0.000234525 -0.001035950 0.000744239 0.002028419 0.001462516 -0.000677061 -0.000146652 0.001111169 -0.000635723 0.001134866 -0.000465107 -0.000852016 0.000941737 0.000578760 0.001001709 0.001502456 0.002255331 -0.000309291 0.000104376 0.000077121 -0.000595481 -0.000472164 0.001031712 0.000351621 -0.000866014 0.000123181 -0.000271749 -0.000102328 0.000396715 0.000942285 0.004777634 0.001316003 8 -390.896462252 PT1767.700S 2026-04-20T21:28:48.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 19 C C C C C C C C C C 0.077189 0.081170 -0.075300 -0.126953 0.185936 0.066787 0.264929 0.300475 0.109404 0.116362 1.00000 -10.49026 -10.45691 -10.44372 -10.44365 -10.42326 -10.40172 -10.40101 -10.39123 -10.38835 -10.38277 -1.07096 -1.01054 -0.96053 -0.93435 -0.87283 -0.85894 -0.81533 -0.77990 -0.75572 -0.68952 -0.67528 -0.65391 -0.63980 -0.62338 -0.60532 -0.59238 -0.57887 -0.56489 -0.56299 -0.55541 -0.55272 -0.53010 -0.52629 -0.51575 -0.49166 -0.48285 -0.47622 -0.42208 -0.25772 -0.18244 -0.05690 -0.04338 -0.03179 -0.01655 -0.01231 -0.00241 0.01038 0.01632 0.02264 0.03106 0.03713 0.04149 0.04643 0.05063 0.06445 0.06690 0.07328 0.08427 0.10026 0.10777 0.12125 0.12929 0.14199 0.14993 0.16665 0.20754 0.26052 0.31859 0.35614 0.36484 0.37417 0.38516 0.39739 0.40561 0.41822 0.43486 0.44507 0.46082 0.48022 0.48368 0.50554 0.51300 0.55101 0.56585 0.56640 0.58736 0.59925 0.61489 0.62572 0.63930 0.64388 0.65839 0.67353 0.68206 0.70011 0.71718 0.72580 0.73314 0.75299 0.76017 0.77038 0.77620 0.78129 0.79392 0.79787 0.80515 0.81142 0.82637 0.83889 0.84875 0.86441 0.88907 0.92088 0.94434 0.98311 1.01390 1.05504 1.09082 1.12496 1.19108 1.20135 1.24294 1.26523 1.28117 1.29828 1.34381 1.38845 1.43941 1.44134 1.48365 1.54815 1.55521 1.57093 1.58701 1.60243 1.62421 1.63152 1.65844 1.66252 1.69603 1.71931 1.72426 1.74604 1.75523 1.76583 1.77976 1.78408 1.83083 1.84710 1.87358 1.88567 1.90636 1.92093 1.92711 1.95144 1.95520 1.97372 1.98237 1.99626 1.99838 2.01359 2.04663 2.05119 2.05831 2.07022 2.09923 2.11204 2.12654 2.16307 2.18499 2.19813 2.19851 2.21727 2.22667 2.24703 2.29539 2.29701 2.31582 2.33928 2.35169 2.38176 2.38629 2.40389 2.42122 2.45105 2.47398 2.50055 2.53653 2.54782 2.56199 2.57110 2.59455 2.59979 2.61648 2.63773 2.66418 2.67050 2.69704 2.71662 2.73101 2.74745 2.75165 2.76502 2.79068 2.81595 2.84240 2.87883 2.95722 3.00745 3.07407 3.09189 3.13032 3.14777 3.20236 3.21408 3.23768 3.28645 3.30942 3.33066 3.34587 3.34773 3.35491 3.38228 3.43838 3.45509 4.05732 4.13839 4.23425 4.31568 4.37753 4.40179 4.47882 4.53909 4.60192 4.66781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H C C C H H H H H H C H H H H H H H H -0.270441 -0.249892 -0.078513 -0.341845 0.186521 -0.311366 0.165873 0.183966 0.192856 0.043391 -0.401715 -0.394023 0.158907 0.171118 0.174773 0.147992 0.181456 0.180479 -0.453750 0.174250 0.202909 0.190764 0.243511 0.213444 0.227702 0.220894 0.240741 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 211.124 -15.261 142.132 -4.428 8.021 130.800 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9221 -2.4014 -0.8104 2.6970 -40.5735 -48.9231 -54.2939 -3.1001 -0.4938 1.2258 7.3567 -0.9929 -6.3638 -3.1001 -0.4938 1.2258 -3.0731 -7.1567 -3.3140 6.6008 -12.9955 3.3364 0.4948 -5.0330 -6.4597 6.9254 -846.2527 -566.8939 -352.7446 -10.1440 -5.3523 -21.1435 8.8297 3.8720 5.3902 -226.9796 -214.0122 -141.6531 4.8078 -13.0698 -5.5517 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.8964623 4.379E-9 4.052E-6 5.5294246,-0.8026273,-4.7267973,-2.2307371,-0.3325848,0.9127007 C01 [X(C10H17)] 0.3761855 -0.9387602 -0.3211054 0.000000612 -0.000005212 0.000000822 0.000000055 -0.000001809 -0.000000028 -0.000000853 0.000003123 0.000008438 -0.000006259 0.000003200 0.000001931 0.000006509 0.000001632 0.000002014 0.000003010 0.000000658 -0.000000863 0.000001156 0.000001193 -0.000001011 0.000000587 0.000001143 -0.000000825 0.000000788 0.000001045 -0.000001441 -0.000021904 -0.000005232 0.000006216 0.000001811 -0.000001605 0.000010219 -0.000000782 -0.000001308 -0.000002193 -0.000000892 0.000000049 0.000000479 0.000000255 -0.000000506 0.000000923 -0.000000703 0.000000017 -0.000000426 0.000001125 -0.000004082 -0.000002213 0.000001065 -0.000001052 0.000000274 0.000001652 -0.000000722 -0.000001899 -0.000000279 0.000003032 -0.000000821 -0.000001088 0.000001133 -0.000000179 -0.000000881 0.000001065 -0.000001197 -0.000000235 0.000000755 -0.000000688 0.000013294 -0.000002433 -0.000008665 -0.000000700 0.000001831 0.000000885 -0.000003774 -0.000003552 -0.000001361 0.000002139 0.000003288 -0.000003590 0.000004291 0.000004348 -0.000004801 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.683,1.8754,-.5256;.7068,1.2888,-.7381;1.0489,.1961,.3173;-.1945,-.6599,.6515;-1.4656,-.3938,.2265;-1.7526,.7931,-.6379;-.7505,2.355,.456;-1.8464,.4443,-1.6781;-2.7445,1.1798,-.3826;1.958,-.8537,-.2828;1.4428,-1.7345,-1.2004;1.6559,.8038,1.5852;1.8589,.0397,2.3403;2.5918,1.3212,1.3609;.9693,1.5281,2.0268;.7583,.8699,-1.7483;1.4694,2.0698,-.6881;-.864,2.6566,-1.2673;-2.6015,-1.2859,.5862;-2.287,-2.1784,1.1275;-3.3073,-.7294,1.2136;-3.1585,-1.5836,-.3078;.399,-1.722,-.2806;-.0716,-1.3435,1.4953;1.9896,-2.63,-1.4725;2.9235,-1.0556,.1805;.6765,-1.4255,-1.9141; Gaussian 16 GINC-EXP-1-09 CLIN7 1a'-2a' ES64L-G16RevC.01 75 C1[X(C10H17)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.683,1.8754,-.5256;.7068,1.2888,-.7381;1.0489,.1961,.3173;-.1945,-.6599,.6515;-1.4656,-.3938,.2265;-1.7526,.7931,-.6379;-.7505,2.355,.456;-1.8464,.4443,-1.6781;-2.7445,1.1798,-.3826;1.958,-.8537,-.2828;1.4428,-1.7345,-1.2004;1.6559,.8038,1.5852;1.8589,.0397,2.3403;2.5918,1.3212,1.3609;.9693,1.5281,2.0268;.7583,.8699,-1.7483;1.4694,2.0698,-.6881;-.864,2.6566,-1.2673;-2.6015,-1.2859,.5862;-2.287,-2.1784,1.1275;-3.3073,-.7294,1.2136;-3.1585,-1.5836,-.3078;.399,-1.722,-.2806;-.0716,-1.3435,1.4953;1.9896,-2.63,-1.4725;2.9235,-1.0556,.1805;.6765,-1.4255,-1.9141; 1a'-2a' 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.5234 1.5258 1.0946 1.0924 1.5572 1.0948 1.0927 1.5461 1.5128 1.5314 1.3665 1.5327 1.0929 1.4961 1.4884 1.1011 1.0948 1.3724 1.0897 1.3913 1.084 1.0918 1.0932 1.0927 1.0913 1.0901 1.0961 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 25 3 3 3 13 13 14 5 5 5 20 20 21 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 23 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 11 110.8644 110.491 109.3804 109.4874 109.9486 106.5759 112.0919 108.5984 110.7984 110.2793 108.4926 106.4296 110.9951 110.4931 111.7012 100.6514 111.0677 111.4459 124.9618 86.6052 115.0115 107.8154 117.8103 89.5773 120.8425 121.1948 117.9533 112.6879 110.7276 111.5536 108.1096 108.6191 104.7809 119.0126 119.4944 119.8675 80.4356 120.5761 121.261 123.4934 84.436 115.075 111.5961 110.944 110.4282 108.2793 107.5312 107.9173 112.9897 108.9881 110.7283 108.495 109.2488 106.1363 134.3314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 3 5 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 26 26 10 25 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03557 0.00148 0.00191 0.00213 0.00274 0.00399 0.00423 0.00874 0.01389 0.01623 0.02290 0.02632 0.02901 0.02952 0.03296 0.03639 0.03925 0.03972 0.04168 0.04455 0.04587 0.04643 0.04836 0.05095 0.05305 0.05526 0.05703 0.05859 0.06496 0.07178 0.07404 0.07652 0.07803 0.08205 0.08801 0.10180 0.10705 0.11288 0.11568 0.12438 0.12544 0.13585 0.13799 0.14357 0.14914 0.15934 0.16601 0.18972 0.20524 0.21947 0.22965 0.25040 0.27597 0.28231 0.29845 0.31164 0.32931 0.33311 0.34089 0.34216 0.34265 0.34478 0.34680 0.34803 0.34854 0.34932 0.34989 0.35100 0.35444 0.35470 0.35623 0.36025 0.37284 0.46240 0.51219 R12 R20 D75 D78 A41 1 0.69956 -0.59417 0.14378 0.13053 0.11537 A40 A37 D81 D76 D36 Angle between quadratic step and forces= 80.78 degrees. 1 2 0.00015964 0.00000003 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.87886 2.88329 2.06855 2.06429 2.94274 2.06886 2.06491 2.92174 2.85883 2.89390 2.58237 2.89643 2.06520 2.82716 2.81276 2.08086 2.06883 2.59340 2.05929 2.62911 2.04839 2.06313 2.06590 2.06494 2.06233 2.06007 2.07135 2.06850 1.93495 1.92843 1.90905 1.91092 1.91897 1.86010 1.95637 1.89540 1.93380 1.92474 1.89355 1.85755 1.93723 1.92847 1.94955 1.75670 1.93850 1.94510 2.18099 1.51155 2.00733 1.88173 2.05618 1.56342 2.10910 2.11525 2.05867 1.96677 1.93256 1.94698 1.88687 1.89576 1.82877 2.07716 2.08557 2.09208 1.40387 2.10445 2.11640 2.15537 1.47369 2.00844 1.94772 1.93634 1.92734 1.88983 1.87677 1.88351 1.97204 1.90220 1.93257 1.89360 1.90675 1.85243 2.34453 -1.05407 1.07681 3.11106 1.06775 -3.08456 -1.05030 3.11014 -1.04216 0.99209 0.89797 -1.21783 3.03588 -1.23410 2.93328 0.90381 3.01110 0.89530 -1.13417 0.65622 2.58970 -1.51760 -1.45784 0.47564 2.65153 2.79725 -1.55245 0.62344 -0.14426 1.76550 -2.98273 -2.18601 -0.27626 1.25870 2.03580 -2.33763 -0.80267 -1.25408 2.14139 0.79414 -2.09358 2.85067 -0.03704 3.10240 -1.07166 1.01590 0.92929 3.03842 -1.15721 -1.01420 1.09493 -3.10070 0.00726 3.12899 -1.71290 1.40883 2.83804 -0.32341 -0.19949 1.99482 -2.20813 -0.38345 1.75817 -2.54986 2.77738 -1.36419 0.61096 -0.08641 2.02004 -2.23176 3.03588 -1.14085 0.89053 -0.73670 -2.89039 0.61504 2.15006 -0.00364 -2.78140 0.58020 2.68277 -1.56717 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -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 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00017 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00000 0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00009 0.00003 0.00003 -0.00003 -0.00008 0.00002 -0.00004 0.00000 0.00016 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00024 0.00006 -0.00001 -0.00006 0.00013 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 0.00014 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 0.00014 0.00002 0.00008 0.00014 0.00003 0.00009 0.00015 0.00003 0.00009 -0.00014 -0.00025 -0.00012 -0.00010 -0.00021 -0.00007 -0.00009 -0.00020 -0.00007 0.00049 0.00045 0.00043 0.00039 0.00043 0.00039 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00018 0.00015 0.00001 -0.00002 0.00016 0.00010 0.00015 0.00008 0.00008 0.00006 0.00010 0.00011 0.00009 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00021 -0.00001 -0.00021 -0.00017 0.00003 -0.00016 0.00002 -0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00017 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00000 0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00009 0.00003 0.00003 -0.00003 -0.00008 0.00002 -0.00004 0.00000 0.00016 0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00024 0.00006 -0.00001 -0.00006 0.00013 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 0.00014 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 -0.00008 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 0.00014 0.00002 0.00008 0.00014 0.00003 0.00009 0.00015 0.00003 0.00009 -0.00014 -0.00025 -0.00012 -0.00010 -0.00021 -0.00007 -0.00009 -0.00020 -0.00007 0.00049 0.00045 0.00043 0.00039 0.00043 0.00039 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00018 0.00015 0.00001 -0.00002 0.00016 0.00010 0.00015 0.00008 0.00008 0.00006 0.00010 0.00011 0.00009 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00021 -0.00001 -0.00021 -0.00017 0.00003 -0.00016 0.00002 -0.00008 0.00001 2.87884 2.88328 2.06855 2.06429 2.94270 2.06887 2.06491 2.92174 2.85885 2.89387 2.58238 2.89626 2.06520 2.82714 2.81275 2.08086 2.06883 2.59336 2.05929 2.62938 2.04839 2.06312 2.06590 2.06494 2.06233 2.06007 2.07135 2.06850 1.93494 1.92844 1.90905 1.91093 1.91895 1.86010 1.95638 1.89540 1.93380 1.92473 1.89356 1.85755 1.93722 1.92847 1.94958 1.75661 1.93853 1.94513 2.18097 1.51147 2.00735 1.88170 2.05618 1.56358 2.10912 2.11524 2.05867 1.96680 1.93256 1.94698 1.88686 1.89575 1.82876 2.07720 2.08556 2.09206 1.40362 2.10451 2.11640 2.15531 1.47382 2.00845 1.94772 1.93634 1.92734 1.88983 1.87678 1.88351 1.97204 1.90220 1.93258 1.89359 1.90675 1.85243 2.34467 -1.05410 1.07677 3.11102 1.06774 -3.08457 -1.05032 3.11013 -1.04218 0.99207 0.89789 -1.21792 3.03581 -1.23420 2.93318 0.90372 3.01100 0.89519 -1.13426 0.65636 2.58972 -1.51751 -1.45769 0.47567 2.65162 2.79740 -1.55242 0.62353 -0.14440 1.76524 -2.98285 -2.18611 -0.27646 1.25863 2.03571 -2.33783 -0.80274 -1.25359 2.14184 0.79457 -2.09318 2.85111 -0.03665 3.10239 -1.07167 1.01589 0.92925 3.03838 -1.15725 -1.01416 1.09496 -3.10066 0.00730 3.12900 -1.71272 1.40898 2.83805 -0.32343 -0.19933 1.99492 -2.20798 -0.38337 1.75825 -2.54980 2.77748 -1.36408 0.61105 -0.08638 2.02008 -2.23172 3.03589 -1.14085 0.89054 -0.73691 -2.89040 0.61483 2.14989 -0.00360 -2.78156 0.58022 2.68270 -1.56716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000778 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.246711e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 10 10 11 11 11 12 12 12 19 19 19 2 6 7 18 3 16 17 4 10 12 5 23 24 6 19 8 9 11 26 23 25 27 13 14 15 20 21 22 1.5234 1.5258 1.0946 1.0924 1.5572 1.0948 1.0927 1.5461 1.5128 1.5314 1.3665 1.5327 1.0929 1.4961 1.4884 1.1011 1.0948 1.3724 1.0897 1.3913 1.084 1.0918 1.0932 1.0927 1.0913 1.0901 1.0961 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 7 1 1 1 3 3 16 2 2 2 4 4 10 3 3 3 5 5 23 4 4 6 1 1 1 5 5 8 3 3 11 10 10 10 23 23 25 3 3 3 13 13 14 5 5 5 20 20 21 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 19 19 19 19 19 19 23 6 7 18 7 18 18 3 16 17 16 17 17 4 10 12 10 12 12 5 23 24 23 24 24 6 19 19 5 8 9 8 9 9 11 26 26 23 25 27 25 27 27 13 14 15 14 15 15 20 21 22 21 22 22 11 110.8644 110.491 109.3804 109.4874 109.9486 106.5759 112.0919 108.5984 110.7984 110.2793 108.4926 106.4296 110.9951 110.4931 111.7012 100.6514 111.0677 111.4459 124.9618 86.6052 115.0115 107.8154 117.8103 89.5773 120.8425 121.1948 117.9533 112.6879 110.7276 111.5536 108.1096 108.6191 104.7809 119.0126 119.4944 119.8675 80.4356 120.5761 121.261 123.4934 84.436 115.075 111.5961 110.944 110.4282 108.2793 107.5312 107.9173 112.9897 108.9881 110.7283 108.495 109.2488 106.1363 134.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 18 18 18 2 2 2 7 7 7 18 18 18 1 1 1 16 16 16 17 17 17 2 2 2 10 10 10 12 12 12 2 2 4 4 12 12 2 2 2 4 4 4 10 10 10 3 3 23 23 24 24 3 5 24 4 4 4 19 19 19 4 4 4 6 6 6 3 3 3 26 26 26 10 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 23 23 23 6 6 6 6 6 6 19 19 19 19 19 19 11 11 11 11 11 11 23 23 3 16 17 3 16 17 3 16 17 5 8 9 5 8 9 5 8 9 4 10 12 4 10 12 4 10 12 5 23 24 5 23 24 5 23 24 11 26 11 26 11 26 13 14 15 13 14 15 13 14 15 6 19 6 19 6 19 11 11 11 1 8 9 1 8 9 20 21 22 20 21 22 23 25 27 23 25 27 4 4 -60.394 61.6965 178.2504 61.1776 -176.732 -60.178 178.198 -59.7116 56.8424 51.4501 -69.7765 173.9434 -70.7087 168.0647 51.7846 172.5234 51.2968 -64.9833 37.5986 148.3787 -86.9519 -83.5279 27.2523 151.9217 160.2708 -88.949 35.7204 -8.2653 101.1555 -170.8979 -125.2492 -15.8284 72.1182 116.643 -133.9362 -45.9896 -71.8535 122.6925 45.5009 -119.9532 163.3316 -2.1224 177.7545 -61.4015 58.2069 53.2446 174.0886 -66.303 -58.1094 62.7346 -177.657 0.4158 179.278 -98.142 80.7202 162.6076 -18.5301 -11.4298 114.2946 -126.5166 -21.9698 100.7358 -146.0964 159.132 -78.1624 35.0055 -4.9511 115.7399 -127.8703 173.943 -65.3661 51.0238 -42.2096 -165.6072 35.239 123.1892 -0.2084 -159.3623 33.243 153.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 562.2388046639 27 27 27 1.00e+00 60 F 0.000000 1.523425 0.000000 2.555431 1.557231 0.000000 2.837603 2.557482 1.546116 0.000000 2.515370 2.912177 2.584434 1.366532 0.000000 1.525772 2.510879 3.019570 2.490360 1.496066 0.000000 1.094631 2.164844 2.813940 3.072002 2.849549 2.154187 0.000000 2.174799 2.848792 3.525132 3.061962 2.115385 1.101142 3.066997 0.000000 2.180326 3.471247 3.980912 3.310081 2.117218 1.094778 2.461725 1.739586 0.000000 3.805523 2.522528 1.512830 2.354524 3.491768 4.075202 4.263565 4.255076 5.124355 0.000000 4.243314 3.145745 2.487155 2.695396 3.506075 4.112915 4.927341 3.974198 5.166790 1.372370 0.000000 3.327794 2.556106 1.531384 2.537292 3.608897 4.069439 3.077672 4.800474 4.834928 2.515530 3.774661 0.000000 4.247840 3.516212 2.184642 2.749086 3.963400 4.741342 3.964850 5.480913 5.468511 2.772766 3.982128 1.093225 0.000000 3.819769 2.821397 2.176116 3.491628 4.548754 4.811299 3.613690 5.450021 5.615667 2.798880 4.149498 1.092719 1.771593 0.000000 3.060308 2.787622 2.168597 2.834239 3.586578 3.879402 2.471611 4.777994 4.440516 3.461887 4.613427 1.091340 1.762084 1.766014 0.000000 2.140854 1.094793 2.192107 3.001216 3.231471 2.746557 3.056305 2.640170 3.772363 2.560862 2.748050 3.452849 4.314711 3.637680 3.837836 0.000000 2.167256 1.092704 2.167580 3.466151 3.939518 3.466087 2.513624 3.823182 4.317626 2.991628 3.838728 2.608726 3.666591 2.453316 2.813231 1.751937 0.000000 1.092375 2.149085 3.496405 3.889709 3.449400 2.158369 1.753214 2.455268 2.549490 4.610407 4.960656 4.233172 5.222753 4.542439 3.935202 2.460810 2.474788 0.000000 3.861384 4.396301 3.948953 2.487954 1.488447 2.557604 4.086484 2.948055 2.653088 4.661679 4.444041 4.846639 4.972821 5.862400 4.769086 4.624452 5.427375 4.690209 0.000000 4.662449 4.946158 4.174094 2.628890 2.161333 3.497432 4.833569 3.865776 3.710422 4.665207 4.419016 4.964790 4.855844 6.008719 5.014977 5.180365 5.954304 5.580103 1.090142 0.000000 4.086082 4.898427 4.542716 3.163900 2.116276 2.857071 4.077287 3.445818 2.551360 5.475219 5.422251 5.207821 5.343231 6.247065 4.903693 5.278175 5.853880 4.856891 1.096111 1.774253 0.000000 4.259107 4.834894 4.610928 3.249472 2.137040 2.781050 4.679173 2.777020 2.795313 5.168397 4.689491 5.697481 5.900983 6.654987 5.671998 4.841075 5.908391 4.915805 1.094603 1.781387 1.751149 0.000000 3.764557 3.060843 2.111650 1.532724 2.344844 3.329122 4.299559 3.418737 4.279336 1.784522 1.391263 3.382408 3.479074 4.094434 4.026481 3.000186 3.960973 4.662758 3.153513 3.066907 4.117595 3.560300 0.000000 3.849543 3.538769 2.239109 1.092857 2.110746 3.455661 3.901275 4.051778 4.127683 2.742457 3.116638 2.757369 2.520716 3.769967 3.100291 4.013596 4.335023 4.925555 2.688872 2.395892 3.305437 3.582977 1.875864 0.000000 5.323354 4.188308 3.474955 3.628101 4.452644 5.139918 6.006508 4.920233 6.173714 2.138176 1.083960 4.609991 4.656357 4.899328 5.529563 3.720454 4.793127 6.011163 5.207987 5.025290 6.235741 5.380927 2.185181 3.835613 0.000000 4.700651 3.354635 2.258203 3.178119 4.439032 5.094504 5.020622 5.334446 6.118864 1.089729 2.135516 2.652820 2.645334 2.674444 3.728716 3.480774 3.554813 5.497454 5.544701 5.413648 6.324302 6.124412 2.651418 3.283726 2.466472 0.000000 3.830408 2.958237 2.783427 2.815523 3.199261 3.528697 4.684679 3.149135 4.564737 2.151833 1.091759 4.263073 4.652322 4.683857 4.933547 2.302861 3.787960 4.410845 4.125083 4.312842 5.112484 4.160826 1.683154 3.491488 1.835753 3.094021 0.000000 C10H17(1+) C1 1 C1 1 C1 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;5;6;10;11;12;19;7;8;9;13;14;15;16;17;18;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0H0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6536,1.8815,-.5351;.7277,1.2768,-.7525;1.0621,.1848,.3061;-.1899,-.6543,.651;-1.46,-.3744,.2316;-1.7371,.812,-.6366;-.7098,2.3664,.4446;-1.8409,.4597,-1.6747;-2.7227,1.2122,-.3776;1.9549,-.8789,-.2942;1.4237,-1.7574,-1.2049;1.6835,.7907,1.5678;1.8812,.0276,2.3252;2.6245,1.2955,1.336;1.0083,1.5254,2.0098;.7684,.8528,-1.761;1.5001,2.0485,-.7103;-.829,2.6616,-1.2794;-2.6048,-1.2507,.6017;-2.2984,-2.1446,1.1454;-3.3002,-.6827,1.2303;-3.1704,-1.5456,-.2879;.3853,-1.7278,-.2795;-.0709,-1.3355,1.4972;1.9579,-2.6609,-1.4759;2.9203,-1.0906,.1647;.6574,-1.4422,-1.9158; 1.6782273 1.1380737 0.9448989 1 -390.896462252 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=393010415. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 1.62D+02 8.50D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 2.04D+01 6.97D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 1.44D-01 5.67D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 3.95D-04 2.51D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 5.61D-07 6.57D-05. 46 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 4.88D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 4.68D-13 7.56D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 4.11D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 84 vectors. Isotropic polarizability for W= 0.000000 106.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1241S 2026-04-20T21:31:26.000 -10.49026 -10.45691 -10.44372 -10.44365 -10.42326 -10.40172 -10.40101 -10.39123 -10.38835 -10.38277 -1.07096 -1.01054 -0.96053 -0.93435 -0.87283 -0.85894 -0.81533 -0.77990 -0.75572 -0.68952 -0.67528 -0.65391 -0.63980 -0.62338 -0.60532 -0.59238 -0.57887 -0.56490 -0.56299 -0.55541 -0.55272 -0.53010 -0.52629 -0.51575 -0.49166 -0.48285 -0.47622 -0.42208 -0.25772 -0.18244 -0.05690 -0.04338 -0.03179 -0.01655 -0.01231 -0.00241 0.01038 0.01632 0.02264 0.03106 0.03713 0.04149 0.04643 0.05063 0.06445 0.06690 0.07328 0.08427 0.10026 0.10777 0.12125 0.12929 0.14199 0.14993 0.16665 0.20754 0.26052 0.31859 0.35614 0.36484 0.37417 0.38516 0.39739 0.40561 0.41822 0.43486 0.44507 0.46082 0.48022 0.48368 0.50554 0.51300 0.55101 0.56585 0.56640 0.58736 0.59925 0.61489 0.62572 0.63930 0.64388 0.65839 0.67353 0.68206 0.70011 0.71718 0.72580 0.73314 0.75299 0.76017 0.77038 0.77620 0.78129 0.79392 0.79787 0.80515 0.81142 0.82637 0.83889 0.84875 0.86441 0.88907 0.92088 0.94434 0.98311 1.01390 1.05504 1.09082 1.12496 1.19108 1.20135 1.24294 1.26523 1.28117 1.29828 1.34381 1.38845 1.43941 1.44134 1.48365 1.54815 1.55521 1.57093 1.58701 1.60243 1.62421 1.63152 1.65844 1.66252 1.69603 1.71931 1.72426 1.74604 1.75523 1.76583 1.77976 1.78408 1.83083 1.84710 1.87358 1.88567 1.90636 1.92093 1.92711 1.95144 1.95520 1.97372 1.98237 1.99626 1.99838 2.01359 2.04663 2.05119 2.05831 2.07022 2.09923 2.11204 2.12654 2.16307 2.18499 2.19813 2.19851 2.21727 2.22667 2.24703 2.29539 2.29701 2.31582 2.33928 2.35169 2.38176 2.38629 2.40389 2.42122 2.45105 2.47398 2.50055 2.53653 2.54782 2.56199 2.57110 2.59455 2.59979 2.61648 2.63773 2.66418 2.67050 2.69704 2.71662 2.73101 2.74745 2.75165 2.76502 2.79068 2.81595 2.84240 2.87883 2.95722 3.00745 3.07407 3.09189 3.13032 3.14777 3.20236 3.21408 3.23768 3.28645 3.30942 3.33066 3.34587 3.34773 3.35491 3.38228 3.43838 3.45509 4.05732 4.13839 4.23425 4.31568 4.37753 4.40179 4.47882 4.53909 4.60192 4.66781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C H H H C C C H H H H H H C H H H H H H H H -0.270441 -0.249891 -0.078513 -0.341845 0.186521 -0.311366 0.165873 0.183966 0.192856 0.043391 -0.401715 -0.394023 0.158907 0.171118 0.174773 0.147992 0.181456 0.180479 -0.453750 0.174250 0.202909 0.190764 0.243511 0.213444 0.227702 0.220894 0.240741 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 19 C C C C C C C C C C 0.075911 0.079556 -0.078513 -0.128401 0.186521 0.065456 0.264285 0.310238 0.110775 0.114172 1.00000 134.057 -6.379 98.974 -1.146 3.204 87.949 204.071 -15.583 139.696 -3.155 7.919 130.496 -1300.5706 -7.4703 -1.2987 -0.0006 -0.0005 -0.0005 6.3089 84.2777 114.5058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1300.5706 84.2720 114.5049 122.2326 184.5185 224.4344 243.4000 264.4612 275.8945 352.0164 384.7801 424.3377 437.9830 454.0298 499.2169 554.4565 590.6997 640.3500 725.1051 789.6565 830.5968 855.4478 870.3572 901.6604 916.0114 945.3584 983.4024 1001.2408 1015.8303 1042.8369 1057.7358 1069.5742 1087.4727 1145.3561 1154.6410 1166.1247 1193.7897 1231.3674 1236.7767 1262.9167 1281.7580 1307.0417 1338.6493 1373.8456 1398.0241 1409.3241 1423.9746 1435.0021 1447.5974 1457.0751 1457.6554 1478.0621 1490.5824 1498.5413 1506.9404 1512.8146 1514.6170 1601.2000 1668.2420 3034.1692 3066.1428 3079.7610 3084.6560 3093.8563 3115.9123 3134.4922 3144.1826 3145.5722 3147.7546 3151.6272 3163.9806 3178.9879 3186.3955 3197.3179 3271.1282 1.1201 2.4202 2.1214 2.4237 1.1266 1.9148 1.0944 2.4243 2.4720 2.0658 2.2344 3.0423 2.4634 1.7007 3.2644 2.1787 2.0510 1.7742 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