Gaussian 16 GINC-EXP-1-02 CLIN7 Title Card Required ES64L-G16RevC.01 13-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=7,notrust) freq mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1655,.4065,-.0628;2.967,-.4845,-1.0033;2.6852,.2807,1.4106;.7151,.17,.0007;-.1756,1.1292,.6541;-1.5808,1.2014,.038;-2.1772,-.1714,-.1473;-1.3655,-1.2135,-.3557;-3.6665,-.282,-.1149;.1142,-1.0608,-.5025;2.6175,-.4092,-2.0358;2.9422,-1.5343,-.701;4.0114,-.1696,-.9889;3.755,.4933,1.3906;2.5428,-.7337,1.7877;2.2068,.9898,2.086;.2903,2.1044,.8078;-.2973,.6656,1.6564;-1.5507,1.7386,-.918;-2.2037,1.8045,.7028;-1.7645,-2.2105,-.506;-4.0601,.0321,.8569;-4.0016,-1.3008,-.311;-4.117,.3771,-.8646;.4309,-1.1174,-1.564;.6905,-1.9032,-.0798;2.2992,1.4641,-.3297; g16 Output=/home/clin7/P02/QM/mono/D-J/CL_P02_mono_IRCD.log nprocshared=32 mem=64GB # opt=(maxstep=7,notrust) freq mpw1pw91/6-31g(d,p) 1/8=7,9=1,18=20,19=15,26=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=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=7,9=1,18=20,19=15,26=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 1/8=7,9=1,18=20,19=15,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5234 1.5675 1.4709 1.0989 1.0927 1.0927 1.0909 1.0908 1.0916 1.0898 1.463 1.4592 1.5361 1.0917 1.111 1.5082 1.097 1.0926 1.3373 1.4937 1.4948 1.0843 1.0946 1.0902 1.0952 1.1092 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0374 116.8319 110.4209 105.87 105.375 106.5734 112.0099 112.2822 109.0676 108.6864 107.389 107.1769 106.9915 110.8564 112.6282 108.3827 108.3692 109.4687 120.942 121.7911 117.1502 114.1199 112.88 101.3081 113.8853 106.3321 107.0038 111.6069 110.3262 107.665 110.4598 110.599 105.999 119.241 117.3221 123.4236 122.4481 120.9791 116.3998 110.8879 111.8286 110.5362 108.4951 106.6818 108.2294 117.3858 104.8014 107.2414 111.8042 113.6336 100.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 26 179.9916 57.3691 -61.2718 58.4657 -64.1568 177.2023 -63.501 173.8766 55.2357 54.5072 -63.4815 173.4789 -177.7503 64.261 -58.7787 -65.0614 176.9498 53.9102 -167.5737 16.4657 68.2297 -107.7309 -43.6214 140.418 148.4484 16.3446 -97.7396 -35.4099 -167.5136 78.4021 178.4202 -56.8603 49.1117 2.3135 127.033 -126.995 48.5773 -74.6287 170.1296 -179.8041 56.9899 -58.2518 -62.2208 174.5732 59.3314 -29.0389 152.2379 94.0911 -84.632 -148.8764 32.4005 -4.1106 -179.1568 174.5302 -0.516 -61.8413 176.9188 56.2617 119.4937 -1.7462 -122.4034 19.1373 -102.0025 145.3692 -165.6039 73.2564 -39.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 235 A 235 A 399 235 541.7638942697 27 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00415 0.00664 0.00813 0.00878 0.01118 0.01330 0.01364 0.01500 0.01876 0.03288 0.03540 0.03849 0.04408 0.04608 0.05274 0.05339 0.05568 0.05773 0.05907 0.06084 0.06381 0.06490 0.07154 0.07382 0.09108 0.09202 0.10153 0.11073 0.11562 0.12868 0.15811 0.15950 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16214 0.16342 0.17033 0.19322 0.20507 0.22388 0.22625 0.24987 0.25048 0.26165 0.27820 0.30483 0.30621 0.31983 0.32516 0.32677 0.33040 0.33583 0.33933 0.34026 0.34223 0.34321 0.34501 0.34510 0.34521 0.34610 0.34678 0.34707 0.34769 0.34799 0.35284 0.35463 0.35684 0.36506 0.40067 0.55804 -4.61840132e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.87923 2.96188 2.77972 2.07641 2.06476 2.06506 2.06142 2.06120 2.06312 2.05972 2.76456 2.75730 2.90263 2.06280 2.09941 2.84993 2.07297 2.06456 2.52706 2.82290 2.82471 2.04910 2.06869 2.06011 2.06957 2.09608 2.08725 1.93853 2.03906 1.92701 1.84746 1.83903 1.86014 1.95519 1.95976 1.90356 1.89681 1.87397 1.87074 1.86713 1.93536 1.96537 1.89147 1.89150 1.91067 2.11108 2.12547 2.04458 1.99189 1.97001 1.76832 1.98772 1.85576 1.86744 1.94803 1.92543 1.87924 1.92768 1.93036 1.85007 2.08109 2.04781 2.15404 2.13713 2.11145 2.03166 1.93539 1.95187 1.92904 1.89359 1.86201 1.88897 2.04903 1.82923 1.87123 1.95183 1.98307 1.74992 3.14019 0.99996 -1.07092 1.01917 -1.12106 3.09124 -1.10947 3.03349 0.96261 0.94823 -1.11104 3.02444 -3.10534 1.11857 -1.02913 -1.13864 3.08528 0.93758 -2.92580 0.28659 1.18929 -1.88150 -0.76265 2.44974 2.59144 0.28573 -1.70531 -0.61778 -2.92349 1.36866 3.11414 -0.99140 0.85781 0.04077 2.21842 -2.21556 0.84766 -1.30242 2.96936 -3.13836 0.99474 -1.01666 -1.08634 3.04677 1.03537 -0.50733 2.65699 1.64147 -1.47740 -2.59916 0.56515 -0.07051 -3.12671 3.04690 -0.00931 -1.07976 3.08731 0.98150 2.08559 -0.03052 -2.13634 0.33281 -1.78223 2.53529 -2.89052 1.27763 -0.68803 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 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-0.00028 -0.00015 -0.00036 -0.00024 -0.00033 -0.00020 0.00014 0.00014 0.00017 0.00002 0.00002 0.00004 -0.00001 0.00018 0.00011 0.00011 0.00030 0.00023 -0.00004 0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00008 -0.00002 -0.00003 -0.00008 -0.00001 -0.00013 -0.00005 -0.00014 -0.00006 0.00023 0.00003 0.00015 -0.00005 -0.00009 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 -0.00025 -0.00041 -0.00040 -0.00006 -0.00022 -0.00020 -0.00009 0.00001 0.00001 0.00005 0.00002 -0.00002 0.00003 0.00005 -0.00007 -0.00006 0.00004 0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00012 -0.00005 0.00001 -0.00002 0.00009 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00008 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00009 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00014 -0.00008 0.00002 -0.00001 -0.00002 0.00008 0.00008 0.00011 0.00000 0.00000 0.00003 0.00003 0.00003 0.00006 0.00002 0.00003 0.00008 0.00006 0.00007 0.00012 0.00007 0.00008 0.00013 0.00009 -0.00017 0.00009 -0.00018 0.00007 -0.00020 -0.00017 -0.00013 -0.00008 0.00009 0.00012 0.00017 0.00021 0.00033 0.00033 -0.00004 0.00008 0.00008 -0.00013 -0.00013 -0.00012 -0.00013 -0.00014 -0.00012 -0.00013 -0.00014 -0.00012 0.00010 0.00008 0.00012 0.00010 0.00009 0.00007 -0.00007 0.00007 -0.00005 0.00009 -0.00004 -0.00001 -0.00004 -0.00007 -0.00004 -0.00007 0.00003 -0.00015 -0.00013 -0.00010 -0.00028 -0.00026 -0.00003 -0.00004 0.00004 0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00005 0.00006 0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00005 0.00007 -0.00005 -0.00007 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00009 -0.00006 0.00003 -0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00017 -0.00018 0.00012 -0.00006 -0.00007 -0.00019 -0.00020 -0.00022 -0.00027 -0.00028 -0.00030 -0.00022 -0.00023 -0.00024 -0.00048 -0.00047 -0.00047 -0.00042 -0.00041 -0.00041 -0.00043 -0.00043 -0.00042 -0.00018 -0.00032 -0.00028 -0.00042 -0.00026 -0.00040 -0.00002 0.00001 0.00009 0.00011 0.00014 0.00021 0.00020 0.00051 0.00044 0.00007 0.00038 0.00031 -0.00016 -0.00011 -0.00010 -0.00018 -0.00012 -0.00012 -0.00021 -0.00016 -0.00016 0.00002 0.00007 -0.00000 0.00005 -0.00005 0.00001 0.00016 0.00010 0.00010 0.00004 -0.00013 -0.00011 -0.00014 -0.00007 -0.00005 -0.00008 -0.00022 -0.00056 -0.00052 -0.00016 -0.00051 -0.00046 2.87920 2.96184 2.77976 2.07643 2.06476 2.06506 2.06142 2.06122 2.06311 2.05970 2.76457 2.75730 2.90262 2.06281 2.09941 2.84992 2.07297 2.06456 2.52707 2.82290 2.82468 2.04909 2.06869 2.06011 2.06957 2.09606 2.08730 1.93859 2.03906 1.92695 1.84748 1.83902 1.86013 1.95520 1.95974 1.90354 1.89682 1.87396 1.87077 1.86718 1.93543 1.96532 1.89141 1.89150 1.91065 2.11108 2.12544 2.04462 1.99191 1.97001 1.76831 1.98768 1.85585 1.86738 1.94806 1.92543 1.87926 1.92762 1.93038 1.85005 2.08111 2.04781 2.15402 2.13715 2.11145 2.03165 1.93537 1.95185 1.92906 1.89359 1.86201 1.88899 2.04904 1.82940 1.87105 1.95195 1.98301 1.74985 3.14000 0.99976 -1.07113 1.01889 -1.12134 3.09095 -1.10968 3.03327 0.96237 0.94775 -1.11151 3.02398 -3.10576 1.11816 -1.02953 -1.13907 3.08486 0.93716 -2.92598 0.28627 1.18901 -1.88192 -0.76291 2.44934 2.59142 0.28574 -1.70522 -0.61768 -2.92335 1.36887 3.11433 -0.99089 0.85825 0.04084 2.21880 -2.21525 0.84749 -1.30253 2.96926 -3.13854 0.99462 -1.01678 -1.08655 3.04660 1.03521 -0.50731 2.65706 1.64147 -1.47734 -2.59921 0.56517 -0.07035 -3.12661 3.04700 -0.00927 -1.07990 3.08720 0.98136 2.08551 -0.03058 -2.13641 0.33259 -1.78279 2.53477 -2.89068 1.27713 -0.68849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001328 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.229965e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5236 1.5674 1.471 1.0988 1.0926 1.0928 1.0909 1.0907 1.0918 1.09 1.4629 1.4591 1.536 1.0916 1.111 1.5081 1.097 1.0925 1.3373 1.4938 1.4948 1.0843 1.0947 1.0902 1.0952 1.1092 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0696 116.8293 110.4095 105.8516 105.3689 106.5782 112.0239 112.2857 109.0659 108.6791 107.3707 107.1856 106.9786 110.888 112.6076 108.3735 108.3748 109.4733 120.9561 121.7802 117.146 114.1266 112.873 101.3175 113.8881 106.3272 106.9963 111.6139 110.319 107.6724 110.448 110.6016 106.0011 119.2378 117.3309 123.4175 122.4483 120.9772 116.4057 110.8897 111.8337 110.526 108.4948 106.6851 108.2299 117.4006 104.8073 107.2134 111.8314 113.6215 100.2631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 179.9196 57.2937 -61.359 58.3939 -64.232 177.1153 -63.5678 173.8063 55.1536 54.3295 -63.6578 173.2879 -177.923 64.0896 -58.9647 -65.239 176.7736 53.7193 -167.6361 16.4204 68.1415 -107.8021 -43.6968 140.3596 148.4786 16.3711 -97.7069 -35.3963 -167.5038 78.4183 178.4268 -56.8029 49.1488 2.3359 127.1061 -126.9422 48.5672 -74.6234 170.132 -179.815 56.9943 -58.2503 -62.2426 174.5668 59.3221 -29.0678 152.2342 94.0494 -84.6485 -148.9211 32.381 -4.04 -179.1474 174.5742 -0.5332 -61.8659 176.8899 56.2357 119.4953 -1.7489 -122.4031 19.0684 -102.1141 145.2616 -165.6145 73.203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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2.554235 3.088920 2.456003 2.454519 3.061643 2.461838 2.396843 3.365827 3.904819 4.633238 5.481455 6.626647 6.881190 6.530150 3.416491 3.739482 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;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1446,-.2056,-.3348;-2.8885,1.0948,-.612;-2.7204,-.925,.933;-.6933,-.1067,-.1162;.15,-1.3021,-.1101;1.5776,-1.0661,-.6255;2.2091,.1411,.0211;1.4283,1.1476,.4282;3.6978,.1534,.1438;-.0471,1.1654,.1887;-2.4982,1.6104,-1.4928;-2.8553,1.7805,.2383;-3.9385,.8706,-.8044;-3.7931,-1.0417,.7733;-2.5698,-.3174,1.8274;-2.2866,-1.9129,1.0876;-.3417,-2.1705,-.5525;.24,-1.4999,.9794;1.5755,-.959,-1.7173;2.1601,-1.9654,-.4122;1.8536,2.0347,.8841;4.0447,-.6748,.77;4.0616,1.0872,.5729;4.1651,.0225,-.8379;-.3199,1.8315,-.6553;-.6223,1.6369,1.0053;-2.2894,-.9138,-1.1624; 2.9752799 0.7294500 0.6489049 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000071136 0.000085035 0.000083489 0.000057194 -0.000002221 -0.000089881 0.000039678 0.000056965 -0.000101618 -0.000023770 0.000000026 0.000061789 -0.000022620 -0.000028021 -0.000017712 0.000025768 -0.000006548 0.000040153 0.000050766 0.000029098 0.000029791 -0.000000271 0.000033711 -0.000040500 -0.000044378 -0.000074604 -0.000049127 0.000018420 -0.000018907 0.000053654 0.000035476 -0.000019776 0.000015049 -0.000002665 -0.000024112 -0.000003844 -0.000047468 -0.000002697 -0.000029154 -0.000063547 -0.000025533 -0.000021565 -0.000008806 -0.000097116 0.000051569 -0.000039642 0.000076693 0.000042665 -0.000008222 -0.000046060 -0.000006221 -0.000010049 0.000026185 -0.000033004 0.000009685 -0.000016688 0.000009798 0.000006109 -0.000017316 -0.000021532 -0.000023207 -0.000026488 -0.000005191 -0.000022133 0.000010797 0.000047391 0.000003168 0.000040325 0.000004841 0.000019929 -0.000008725 0.000005213 0.000036821 -0.000015302 -0.000005119 -0.000065019 0.000122113 -0.000035884 0.000007648 -0.000050835 0.000014950 0.000122113 0.000042081 6 -390.953500377 PT829S 2026-02-13T11:37:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.237006 -0.412210 -0.407181 0.271765 -0.349181 -0.311563 0.103165 -0.152279 -0.447487 -0.365847 0.171584 0.164278 0.190996 0.207717 0.177251 0.178387 0.202748 0.241394 0.193297 0.194436 0.169284 0.172783 0.171164 0.175817 0.244719 0.236437 0.215533 1.00000 -10.53354 -10.44685 -10.44278 -10.44035 -10.41364 -10.41178 -10.40789 -10.39429 -10.39264 -10.36338 -1.08278 -1.00571 -0.95733 -0.94669 -0.87474 -0.85685 -0.82411 -0.80280 -0.74540 -0.68542 -0.67155 -0.65747 -0.64185 -0.61694 -0.60935 -0.59175 -0.58175 -0.57805 -0.57038 -0.55658 -0.54017 -0.53550 -0.52967 -0.52182 -0.51354 -0.50426 -0.48705 -0.39868 -0.27934 -0.12120 -0.07239 -0.03938 -0.02343 -0.01857 -0.01590 -0.00253 0.01412 0.01666 0.01933 0.02714 0.03517 0.03770 0.04433 0.04846 0.05813 0.06813 0.07504 0.08037 0.08900 0.10046 0.10649 0.11999 0.13823 0.15438 0.18238 0.22137 0.31091 0.33371 0.35728 0.36171 0.36845 0.38204 0.39828 0.41315 0.42284 0.43110 0.44068 0.47250 0.47683 0.48773 0.50667 0.52889 0.53708 0.53987 0.56094 0.57992 0.58614 0.59768 0.61626 0.63545 0.65701 0.68333 0.68535 0.69244 0.70505 0.71252 0.71997 0.73547 0.73960 0.75798 0.76064 0.76697 0.76982 0.77928 0.78510 0.79171 0.80056 0.80960 0.83007 0.84346 0.85428 0.86740 0.89223 0.91788 0.97582 1.02867 1.04491 1.09740 1.11705 1.14459 1.17089 1.21349 1.25541 1.28942 1.34170 1.35129 1.38054 1.38911 1.47310 1.48087 1.52287 1.53204 1.54906 1.58886 1.60258 1.62373 1.64702 1.65038 1.66218 1.67675 1.70594 1.71661 1.72332 1.75267 1.77622 1.79017 1.80489 1.85214 1.86422 1.88832 1.90403 1.91503 1.92508 1.93543 1.93751 1.94840 1.95417 1.97847 1.98072 1.98365 1.99102 2.00046 2.01063 2.03101 2.05433 2.07994 2.08651 2.11998 2.13218 2.16081 2.18893 2.20002 2.21149 2.23193 2.25069 2.27124 2.29330 2.32375 2.33491 2.37608 2.40079 2.41180 2.43479 2.45854 2.48700 2.49096 2.51541 2.54122 2.55397 2.56419 2.57933 2.59368 2.61964 2.62221 2.63388 2.66695 2.69501 2.70212 2.72952 2.74094 2.75272 2.76497 2.77229 2.78312 2.82814 2.84435 2.89687 3.02783 3.05697 3.09584 3.10665 3.11757 3.14757 3.18109 3.19715 3.27092 3.29140 3.30374 3.33497 3.34019 3.35308 3.36659 3.37376 3.38482 3.43825 4.03579 4.08283 4.20351 4.27219 4.34023 4.37622 4.44525 4.45870 4.53915 4.66060 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 C C C C H H H H H H H H H H H H H H H H H -0.236914 -0.412326 -0.407249 0.271686 -0.349204 -0.311579 0.103131 -0.152239 -0.447480 -0.365787 0.171568 0.164335 0.191019 0.207715 0.177189 0.178441 0.202756 0.241424 0.193308 0.194423 0.169289 0.172770 0.171177 0.175809 0.244647 0.236479 0.215611 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2895 -0.6782 -0.1411 2.3920 -35.8521 -50.6410 -57.1065 -0.5532 -0.2770 0.7727 12.0144 -2.7745 -9.2400 -0.5532 -0.2770 0.7727 -9.7383 -0.9175 -2.1199 -1.7838 -4.0399 -0.0603 -4.9273 -0.4407 2.6736 4.2303 -1560.3757 -396.8080 -185.2527 9.7017 5.8705 0.8357 5.0614 -7.4496 0.3137 -353.1048 -326.7978 -94.1677 0.3615 6.4736 -2.7482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9535004 8.488E-9 1.066E-5 8.93035,-3.1143605,-5.8159895,-0.2906204,0.4941284,2.0476686 C01 [X(C10H17)] 0.8902695 0.269019 0.143835 0.000004769 -0.000023969 -0.000003995 -0.000008820 0.000004751 0.000011153 -0.000013045 0.000004505 0.000000983 -0.000003794 -0.000022264 0.000026100 -0.000013738 -0.000003129 -0.000002229 0.000001422 0.000002190 -0.000000739 -0.000002888 -0.000001522 0.000001414 0.000004616 -0.000003521 0.000007157 0.000001791 0.000008100 0.000003345 -0.000023787 0.000032634 -0.000051803 -0.000002108 0.000001326 -0.000002544 -0.000000140 0.000004026 0.000001734 0.000006342 0.000001978 0.000001902 0.000010991 -0.000000822 0.000006298 0.000001043 0.000012503 -0.000006027 0.000008383 -0.000010027 -0.000005662 0.000000763 0.000009238 0.000002320 0.000008837 0.000000462 0.000003190 -0.000002282 0.000001732 -0.000002528 -0.000002603 0.000001951 0.000000621 0.000002118 0.000004981 -0.000006353 0.000003507 -0.000001719 -0.000006175 0.000000299 -0.000004987 -0.000001509 -0.000002235 0.000001769 0.000000200 0.000000924 -0.000015442 0.000008521 0.000017421 -0.000014973 0.000018066 0.000002211 0.000010227 -0.000003440 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1657,.4064,-.063;2.9672,-.4853,-1.0032;2.6845,.2816,1.4108;.7152,.1702,.0004;-.1755,1.1289,.6543;-1.5808,1.2013,.0388;-2.1771,-.1714,-.1473;-1.3654,-1.2132,-.3572;-3.6665,-.2824,-.1145;.1143,-1.0602,-.5035;2.6173,-.4113,-2.0356;2.9433,-1.5348,-.6998;4.0114,-.1697,-.9898;3.7548,.4908,1.3904;2.5391,-.7317,1.7901;2.208,.9937,2.0844;.2904,2.104,.8084;-.297,.6651,1.6565;-1.5508,1.7388,-.917;-2.2036,1.804,.7039;-1.7645,-2.2101,-.5082;-4.0599,.0306,.8579;-4.0016,-1.3009,-.3117;-4.1173,.3776,-.8633;.432,-1.117,-1.5647;.6902,-1.9024,-.0803;2.2998,1.4637,-.3304; Gaussian 16 GINC-EXP-1-02 CLIN7 Title Card Required 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;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1657,.4064,-.063;2.9672,-.4853,-1.0032;2.6845,.2816,1.4108;.7152,.1702,.0003;-.1754,1.1289,.6543;-1.5808,1.2013,.0388;-2.1771,-.1714,-.1473;-1.3654,-1.2132,-.3572;-3.6665,-.2824,-.1145;.1143,-1.0602,-.5035;2.6173,-.4113,-2.0356;2.9433,-1.5348,-.6998;4.0114,-.1697,-.9898;3.7548,.4908,1.3904;2.5391,-.7317,1.7901;2.208,.9937,2.0844;.2904,2.104,.8084;-.297,.6651,1.6565;-1.5508,1.7388,-.917;-2.2036,1.804,.7039;-1.7645,-2.2101,-.5082;-4.0599,.0306,.8579;-4.0016,-1.3009,-.3117;-4.1173,.3776,-.8633;.432,-1.117,-1.5647;.6902,-1.9024,-.0803;2.2998,1.4637,-.3304; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 27 11 12 13 14 15 16 5 10 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.5236 1.5674 1.471 1.0988 1.0926 1.0928 1.0909 1.0907 1.0918 1.09 1.4629 1.4591 1.536 1.0916 1.111 1.5081 1.097 1.0925 1.3373 1.4938 1.4948 1.0843 1.0947 1.0902 1.0952 1.1092 1.1045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 4 1 1 1 11 11 12 1 1 1 14 14 15 1 1 5 4 4 4 6 6 17 5 5 5 7 7 19 6 6 8 7 7 10 7 7 7 22 22 23 4 4 4 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 27 4 27 27 11 12 13 12 13 13 14 15 16 15 16 16 5 10 10 6 17 18 17 18 18 7 19 20 19 20 20 8 9 9 10 21 21 22 23 24 23 24 24 8 25 26 25 26 26 111.0696 116.8293 110.4095 105.8516 105.3689 106.5782 112.0239 112.2857 109.0659 108.6791 107.3707 107.1856 106.9786 110.888 112.6076 108.3735 108.3748 109.4733 120.9561 121.7802 117.146 114.1266 112.873 101.3175 113.8881 106.3272 106.9963 111.6139 110.319 107.6724 110.448 110.6016 106.0011 119.2378 117.3309 123.4175 122.4483 120.9772 116.4057 110.8897 111.8337 110.526 108.4948 106.6851 108.2299 117.4006 104.8073 107.2134 111.8314 113.6215 100.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 27 27 27 2 2 2 4 4 4 27 27 27 2 2 3 3 27 27 1 1 1 10 10 10 1 1 1 5 5 5 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 9 9 6 6 6 8 8 8 7 7 7 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 5 10 5 10 5 10 6 17 18 6 17 18 8 25 26 8 25 26 7 19 20 7 19 20 7 19 20 8 9 8 9 8 9 10 21 10 21 22 23 24 22 23 24 4 25 26 4 25 26 179.9196 57.2937 -61.359 58.3939 -64.232 177.1153 -63.5678 173.8063 55.1536 54.3295 -63.6578 173.2879 -177.923 64.0896 -58.9647 -65.239 176.7736 53.7193 -167.6361 16.4204 68.1415 -107.8021 -43.6968 140.3596 148.4786 16.3711 -97.7069 -35.3963 -167.5038 78.4183 178.4268 -56.8029 49.1488 2.3359 127.1061 -126.9422 48.5672 -74.6234 170.132 -179.815 56.9943 -58.2503 -62.2426 174.5668 59.3221 -29.0678 152.2342 94.0494 -84.6485 -148.9211 32.381 -4.04 -179.1474 174.5742 -0.5332 -61.8659 176.8899 56.2357 119.4953 -1.7489 -122.4031 19.0684 -102.1141 145.2616 -165.6145 73.203 -39.4213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00052 0.00217 0.00233 0.00243 0.00304 0.00332 0.00813 0.01239 0.01556 0.01880 0.02457 0.02862 0.03058 0.03788 0.03853 0.04139 0.04286 0.04457 0.04540 0.04591 0.04651 0.04808 0.05341 0.05554 0.05791 0.06944 0.07513 0.08052 0.08305 0.09368 0.10538 0.11582 0.11909 0.12479 0.12501 0.12558 0.13265 0.13864 0.14535 0.14570 0.15310 0.16146 0.17349 0.18148 0.18811 0.19913 0.20163 0.22547 0.26166 0.26465 0.27684 0.29848 0.30581 0.30929 0.31423 0.32080 0.32969 0.33246 0.33568 0.33767 0.34113 0.34216 0.34792 0.34862 0.35012 0.35031 0.35144 0.35190 0.35434 0.35549 0.35636 0.35757 0.36978 0.37801 0.59676 Angle between quadratic step and forces= 75.24 degrees. 1 2 3 0.00407901 0.00000798 0.00000000 0.00000556 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.87923 2.96188 2.77972 2.07641 2.06476 2.06506 2.06142 2.06120 2.06312 2.05972 2.76456 2.75730 2.90263 2.06280 2.09941 2.84993 2.07297 2.06456 2.52706 2.82290 2.82471 2.04910 2.06869 2.06011 2.06957 2.09608 2.08725 1.93853 2.03906 1.92701 1.84746 1.83903 1.86014 1.95519 1.95976 1.90356 1.89681 1.87397 1.87074 1.86713 1.93536 1.96537 1.89147 1.89150 1.91067 2.11108 2.12547 2.04458 1.99189 1.97001 1.76832 1.98772 1.85576 1.86744 1.94803 1.92543 1.87924 1.92768 1.93036 1.85007 2.08109 2.04781 2.15404 2.13713 2.11145 2.03166 1.93539 1.95187 1.92904 1.89359 1.86201 1.88897 2.04903 1.82923 1.87123 1.95183 1.98307 1.74992 3.14019 0.99996 -1.07092 1.01917 -1.12106 3.09124 -1.10947 3.03349 0.96261 0.94823 -1.11104 3.02444 -3.10534 1.11857 -1.02913 -1.13864 3.08528 0.93758 -2.92580 0.28659 1.18929 -1.88150 -0.76265 2.44974 2.59144 0.28573 -1.70531 -0.61778 -2.92349 1.36866 3.11414 -0.99140 0.85781 0.04077 2.21842 -2.21556 0.84766 -1.30242 2.96936 -3.13836 0.99474 -1.01666 -1.08634 3.04677 1.03537 -0.50733 2.65699 1.64147 -1.47740 -2.59916 0.56515 -0.07051 -3.12671 3.04690 -0.00931 -1.07976 3.08731 0.98150 2.08559 -0.03052 -2.13634 0.33281 -1.78223 2.53529 -2.89052 1.27763 -0.68803 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00021 0.00007 0.00021 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00006 -0.00001 0.00013 0.00001 -0.00008 -0.00008 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00000 -0.00002 0.00001 -0.00000 -0.00048 0.00053 0.00013 0.00008 -0.00007 0.00091 -0.00023 -0.00085 0.00010 -0.00015 0.00009 0.00002 -0.00005 -0.00001 0.00027 -0.00025 0.00015 -0.00003 -0.00005 -0.00008 -0.00008 0.00011 -0.00004 -0.00036 -0.00001 0.00051 -0.00021 0.00010 0.00011 0.00020 0.00010 -0.00013 -0.00006 -0.00006 -0.00007 0.00029 -0.00018 -0.00011 0.00025 -0.00013 -0.00014 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00002 0.00003 0.00249 -0.00225 0.00074 -0.00067 -0.00018 0.00152 0.00153 0.00157 0.00012 0.00013 0.00017 0.00127 0.00128 0.00132 0.00037 0.00038 0.00057 0.00120 0.00121 0.00140 0.00053 0.00054 0.00072 -0.00253 -0.00240 -0.00349 -0.00336 -0.00326 -0.00314 -0.00294 -0.00228 -0.00268 -0.00305 -0.00239 -0.00280 0.00458 0.00760 0.00757 0.00471 0.00772 0.00770 -0.00024 -0.00037 -0.00027 -0.00081 -0.00095 -0.00085 -0.00073 -0.00087 -0.00077 0.00171 0.00177 0.00194 0.00200 0.00179 0.00184 -0.00017 -0.00002 -0.00023 -0.00008 -0.00051 -0.00044 -0.00050 -0.00045 -0.00039 -0.00044 -0.00320 -0.00725 -0.00709 -0.00333 -0.00739 -0.00722 -0.00013 -0.00021 0.00007 0.00021 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00006 -0.00001 0.00013 0.00001 -0.00008 -0.00008 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00000 -0.00002 0.00001 -0.00000 -0.00048 0.00053 0.00013 0.00008 -0.00007 0.00091 -0.00023 -0.00085 0.00010 -0.00015 0.00009 0.00002 -0.00005 -0.00001 0.00027 -0.00025 0.00015 -0.00003 -0.00005 -0.00008 -0.00008 0.00011 -0.00004 -0.00037 -0.00001 0.00051 -0.00021 0.00010 0.00011 0.00020 0.00010 -0.00013 -0.00006 -0.00006 -0.00007 0.00029 -0.00018 -0.00011 0.00025 -0.00013 -0.00014 -0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00002 0.00002 0.00249 -0.00225 0.00074 -0.00067 -0.00018 0.00152 0.00153 0.00157 0.00012 0.00013 0.00017 0.00127 0.00128 0.00132 0.00037 0.00038 0.00057 0.00120 0.00121 0.00140 0.00053 0.00054 0.00072 -0.00253 -0.00240 -0.00349 -0.00336 -0.00326 -0.00314 -0.00294 -0.00228 -0.00268 -0.00305 -0.00239 -0.00280 0.00458 0.00760 0.00757 0.00471 0.00773 0.00770 -0.00024 -0.00037 -0.00027 -0.00081 -0.00095 -0.00085 -0.00073 -0.00087 -0.00077 0.00171 0.00177 0.00194 0.00200 0.00179 0.00184 -0.00017 -0.00002 -0.00023 -0.00008 -0.00051 -0.00044 -0.00050 -0.00045 -0.00039 -0.00044 -0.00320 -0.00725 -0.00709 -0.00333 -0.00739 -0.00722 2.87910 2.96167 2.77978 2.07662 2.06477 2.06508 2.06143 2.06121 2.06309 2.05967 2.76462 2.75729 2.90276 2.06281 2.09933 2.84985 2.07297 2.06459 2.52707 2.82293 2.82465 2.04910 2.06868 2.06012 2.06956 2.09560 2.08778 1.93866 2.03914 1.92693 1.84837 1.83881 1.85929 1.95529 1.95961 1.90364 1.89683 1.87392 1.87074 1.86740 1.93512 1.96552 1.89144 1.89145 1.91059 2.11100 2.12558 2.04454 1.99152 1.97000 1.76884 1.98752 1.85586 1.86755 1.94823 1.92553 1.87910 1.92762 1.93030 1.85000 2.08138 2.04763 2.15393 2.13738 2.11132 2.03153 1.93534 1.95185 1.92910 1.89358 1.86201 1.88899 2.04905 1.83172 1.86898 1.95256 1.98239 1.74974 -3.14148 1.00149 -1.06935 1.01928 -1.12093 3.09141 -1.10820 3.03477 0.96393 0.94860 -1.11066 3.02501 -3.10414 1.11979 -1.02773 -1.13811 3.08582 0.93830 -2.92833 0.28419 1.18581 -1.88486 -0.76592 2.44660 2.58850 0.28345 -1.70799 -0.62084 -2.92588 1.36586 3.11872 -0.98380 0.86538 0.04548 2.22615 -2.20786 0.84742 -1.30280 2.96909 -3.13918 0.99379 -1.01751 -1.08707 3.04590 1.03460 -0.50562 2.65876 1.64341 -1.47540 -2.59738 0.56700 -0.07068 -3.12673 3.04667 -0.00939 -1.08027 3.08687 0.98100 2.08514 -0.03091 -2.13678 0.32961 -1.78948 2.52821 -2.89385 1.27024 -0.69525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.013960 0.004079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.957890e-07 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 541.7680760177 27 27 27 1.00e+00 60 F 0.000000 1.523622 0.000000 1.567361 2.548543 0.000000 1.470964 2.551120 2.424840 0.000000 2.552991 3.902499 3.077283 1.462941 0.000000 3.831317 4.961352 4.574020 2.517245 1.536005 0.000000 4.381952 5.224528 5.125301 2.916219 2.517990 1.508117 0.000000 3.895979 4.440614 4.665023 2.524038 2.815114 2.456176 1.337264 0.000000 5.872957 6.696034 6.555912 4.406513 3.843207 2.564097 1.493814 2.494009 0.000000 2.559970 2.952895 3.474342 1.459101 2.493395 2.877835 2.483463 1.494771 3.879495 0.000000 2.182609 1.092623 3.515966 2.846232 4.172238 4.952539 5.158469 4.395661 6.572110 3.005569 0.000000 2.185959 1.092785 2.796586 2.891619 4.319228 5.338462 5.327544 4.334232 6.752751 2.875210 1.775613 0.000000 2.144113 1.090855 2.779724 3.458379 4.681777 5.848942 6.245590 5.513516 7.728378 4.027004 1.759396 1.757436 0.000000 2.155175 2.702297 1.090740 3.357726 4.049217 5.549885 6.163726 5.672307 7.611740 4.387057 3.720962 3.021764 2.483478 0.000000 2.206529 2.836662 1.091757 2.709875 3.481521 4.876261 5.129401 4.482021 6.506848 3.353866 3.839926 2.647301 3.195558 1.769849 0.000000 2.226671 3.506717 1.089955 2.692556 2.782842 4.310814 5.056423 4.858120 6.401026 3.911457 4.372208 3.832240 3.749210 1.768402 1.781384 0.000000 2.675496 4.141484 3.068565 2.138498 1.091584 2.215585 3.489935 3.886434 4.712060 3.429976 4.453079 4.749089 4.716892 3.865707 3.749961 2.557015 0.000000 3.014696 4.364885 3.016088 2.003082 1.110960 2.133772 2.736524 2.953776 3.922757 2.794910 4.825262 4.570664 5.124596 4.064256 3.164225 2.562386 1.770525 0.000000 4.039520 5.036576 5.047819 2.904690 2.175507 1.096966 2.152597 3.010329 3.033991 3.283061 4.821591 5.564258 5.880969 5.918789 5.491823 4.867513 2.549615 3.057467 0.000000 4.651119 5.907022 5.168346 3.418213 2.138171 1.092519 2.151168 3.306382 2.676345 3.877449 5.971087 6.293563 6.737237 6.139980 5.486697 4.693087 2.514175 2.416634 1.748615 0.000000 4.742401 5.060510 5.448344 3.474644 3.876261 3.459781 2.111096 1.084336 2.736528 2.202675 4.976736 4.759745 6.144516 6.431345 5.097910 5.724176 4.956541 3.886674 3.975732 4.216044 0.000000 6.304605 7.287704 6.771742 4.853558 4.041910 2.861377 2.143840 3.206824 1.094706 4.524072 7.290588 7.343119 8.282495 7.846395 6.708016 6.459006 4.819437 3.898768 3.516248 2.571921 3.486515 0.000000 6.404077 7.050366 7.083444 4.950725 4.634261 3.499063 2.152037 2.637999 1.090164 4.127351 6.897276 6.959603 8.120746 8.140593 6.893640 7.040245 5.591854 4.632825 3.951227 3.728849 2.422805 1.773127 0.000000 6.333834 7.138231 7.172526 4.913447 4.290185 2.815246 2.139656 3.218584 1.095167 4.483630 6.881204 7.316770 8.148013 8.189148 7.251123 7.005535 5.020216 4.585505 2.905582 2.855296 3.515358 1.756758 1.770545 0.000000 2.753521 2.672460 3.985423 2.046104 3.215184 3.463649 3.116192 2.167442 4.426813 1.109199 2.344223 2.688717 3.747001 4.728577 3.980393 4.574440 4.003356 3.752795 3.536505 4.541515 2.671161 5.230954 4.610863 4.839559 0.000000 2.740048 2.836308 3.312175 2.074320 3.236992 3.847684 3.350022 2.185727 4.648270 1.104523 3.124076 2.365375 3.854785 4.157217 2.878809 3.921367 4.123256 3.253188 4.356711 4.767292 2.510619 5.213489 4.735861 5.378046 1.699074 0.000000 1.098789 2.167117 2.139354 2.072052 2.684921 3.907016 4.769731 4.538767 6.220299 3.343157 2.554235 3.088920 2.456003 2.454519 3.061643 2.461838 2.396843 3.365827 3.904819 4.633238 5.481455 6.626647 6.881190 6.530150 3.416491 3.739482 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;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1446,-.2056,-.3348;-2.8885,1.0948,-.612;-2.7204,-.925,.933;-.6933,-.1067,-.1162;.15,-1.3021,-.1101;1.5776,-1.0661,-.6255;2.2091,.1411,.0211;1.4283,1.1476,.4282;3.6978,.1534,.1438;-.0471,1.1654,.1887;-2.4982,1.6104,-1.4928;-2.8553,1.7805,.2383;-3.9385,.8706,-.8044;-3.7931,-1.0417,.7733;-2.5698,-.3174,1.8274;-2.2866,-1.9129,1.0876;-.3417,-2.1705,-.5525;.24,-1.4999,.9794;1.5755,-.959,-1.7173;2.1601,-1.9654,-.4122;1.8536,2.0347,.8841;4.0447,-.6748,.77;4.0616,1.0872,.5729;4.1651,.0225,-.8379;-.3199,1.8315,-.6553;-.6223,1.6369,1.0053;-2.2894,-.9138,-1.1624; 2.9752799 0.7294500 0.6489049 1 -390.953500377 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=418457805. 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= 1.02D+02 4.20D+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= 6.32D+00 7.83D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 4.27D-02 4.20D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.10D-04 1.62D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.51D-07 3.86D-05. 45 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.25D-10 1.08D-06. 4 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 1.23D-13 3.58D-08. 1 vectors produced by pass 7 Test12= 8.91D-15 1.19D-09 XBig12= 1.47D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 84 vectors. Isotropic polarizability for W= 0.000000 104.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1364.300S 2026-02-13T11:37:52.000 -10.53354 -10.44685 -10.44278 -10.44035 -10.41364 -10.41178 -10.40789 -10.39429 -10.39264 -10.36338 -1.08278 -1.00571 -0.95733 -0.94669 -0.87474 -0.85685 -0.82411 -0.80280 -0.74540 -0.68542 -0.67155 -0.65747 -0.64185 -0.61694 -0.60935 -0.59175 -0.58175 -0.57805 -0.57038 -0.55658 -0.54017 -0.53550 -0.52967 -0.52182 -0.51354 -0.50426 -0.48705 -0.39868 -0.27934 -0.12120 -0.07239 -0.03938 -0.02343 -0.01857 -0.01590 -0.00253 0.01412 0.01666 0.01933 0.02714 0.03517 0.03770 0.04433 0.04846 0.05813 0.06813 0.07504 0.08037 0.08900 0.10046 0.10649 0.11999 0.13823 0.15438 0.18238 0.22137 0.31091 0.33371 0.35728 0.36171 0.36845 0.38204 0.39828 0.41315 0.42284 0.43110 0.44068 0.47250 0.47683 0.48773 0.50667 0.52889 0.53708 0.53987 0.56094 0.57992 0.58614 0.59768 0.61626 0.63545 0.65701 0.68333 0.68535 0.69244 0.70505 0.71252 0.71997 0.73547 0.73960 0.75798 0.76064 0.76697 0.76982 0.77928 0.78510 0.79171 0.80056 0.80960 0.83007 0.84346 0.85428 0.86740 0.89223 0.91788 0.97582 1.02867 1.04491 1.09740 1.11705 1.14459 1.17089 1.21349 1.25541 1.28942 1.34170 1.35129 1.38054 1.38911 1.47310 1.48087 1.52287 1.53204 1.54906 1.58886 1.60258 1.62373 1.64702 1.65038 1.66218 1.67675 1.70594 1.71661 1.72332 1.75267 1.77622 1.79017 1.80489 1.85214 1.86422 1.88832 1.90403 1.91503 1.92508 1.93543 1.93751 1.94840 1.95417 1.97847 1.98072 1.98365 1.99102 2.00046 2.01063 2.03101 2.05433 2.07994 2.08651 2.11998 2.13218 2.16081 2.18893 2.20002 2.21149 2.23193 2.25069 2.27124 2.29330 2.32375 2.33491 2.37608 2.40079 2.41180 2.43479 2.45854 2.48700 2.49096 2.51541 2.54122 2.55397 2.56419 2.57933 2.59368 2.61964 2.62221 2.63388 2.66695 2.69501 2.70212 2.72952 2.74094 2.75272 2.76497 2.77229 2.78312 2.82814 2.84435 2.89687 3.02783 3.05697 3.09584 3.10665 3.11757 3.14757 3.18109 3.19715 3.27092 3.29140 3.30374 3.33497 3.34019 3.35308 3.36659 3.37376 3.38482 3.43825 4.03579 4.08283 4.20351 4.27219 4.34023 4.37622 4.44525 4.45870 4.53915 4.66060 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 C C C C H H H H H H H H H H H H H H H H H -0.236915 -0.412327 -0.407248 0.271685 -0.349203 -0.311579 0.103132 -0.152240 -0.447479 -0.365787 0.171568 0.164335 0.191019 0.207714 0.177189 0.178441 0.202756 0.241424 0.193308 0.194423 0.169289 0.172770 0.171177 0.175809 0.244647 0.236479 0.215611 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.021303 0.114596 0.156096 0.271685 0.094977 0.076151 0.103132 0.017050 0.072277 0.115338 1.00000 136.355 -2.758 99.310 -1.801 4.182 76.713 163.222 -8.699 149.895 -4.061 9.538 115.959 -7.1509 -4.1337 -0.0005 0.0001 0.0003 8.0611 35.9220 55.0899 140.9756 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 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