Gaussian 16 GINC-EXP-12-22 CLIN7 Title Card Required ES64L-G16RevC.01 1-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=5,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:-2.0951,-.0073,-.1134;-2.9125,1.2247,-.3201;-2.8551,-1.2953,-.1935;-.7131,.0331,.1957;.0736,-1.1888,.5981;1.4301,-1.2589,-.1037;2.1564,.0596,-.1062;1.5136,1.2019,.1512;3.6211,.0109,-.412;.0374,1.3291,.4098;-2.3559,2.1568,-.2884;-3.6448,1.2397,.4966;-3.4879,1.163,-1.2461;-3.7121,-1.2027,-.8601;-3.2378,-1.5068,.8123;-2.2533,-2.1492,-.4987;-.4842,-2.116,.4748;.236,-1.0605,1.6762;1.3106,-1.6225,-1.1331;2.04,-2.0145,.4011;2.0619,2.1386,.162;4.156,-.5799,.3386;4.0627,1.0075,-.4413;3.8014,-.4706,-1.3789;-.3691,2.1336,-.2081;-.1541,1.6324,1.4501;-1.0214,-.0464,-1.0197; g16 Output=/home/clin7/P02/QM/mono/C-D/CL_P02_mono_C-D.log chk=mono_C-D.chk nprocshared=32 mem=64GB # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 27 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.4929 1.4977 1.4166 1.0861 1.097 1.092 1.0897 1.0967 1.0883 1.5079 1.5128 1.2564 1.529 1.089 1.0977 1.5053 1.0983 1.0944 1.3357 1.4971 1.5041 1.0855 1.0948 1.0904 1.0951 1.0928 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 27 10 27 27 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 26 115.113 122.7421 122.0869 115.0572 105.8882 111.0561 107.9762 110.0786 106.2827 111.0227 107.0925 114.15 107.6382 109.2689 107.3861 122.9615 122.6299 63.1119 113.4272 109.5649 108.2292 112.1806 113.1097 104.1584 111.3099 108.954 106.6478 112.8726 110.4134 108.3219 109.9368 109.6781 105.3279 121.1026 116.3522 122.5451 125.2926 119.7896 114.9035 110.8246 111.8406 110.8363 108.2878 106.7145 108.1465 112.9622 111.4762 106.4729 109.2796 110.8925 105.4775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 27 27 27 1 1 1 5 5 5 27 27 27 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 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 27 5 10 27 6 17 18 6 17 18 6 17 18 8 25 26 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 -178.4273 62.4101 -52.5478 4.2917 -114.871 130.1711 29.21 -88.0345 153.2492 -153.4892 89.2663 -29.45 171.0023 3.0865 -92.1813 -6.0917 -174.0076 90.7246 135.9714 9.0532 -106.3441 -55.1067 177.9751 62.5779 65.9447 -60.9735 -176.3707 -155.7711 -32.2638 82.2796 35.2652 158.7725 -86.6841 -86.5346 36.9727 151.5161 44.8129 -78.6831 166.4598 172.6923 49.1963 -65.6608 -69.9781 166.5259 51.6688 -16.7631 163.2933 106.9962 -72.9474 -137.6408 42.4156 -2.5876 178.864 177.3524 -1.196 -61.7838 177.2772 56.5102 118.2736 -2.6654 -123.4325 -6.6194 -131.3315 112.8111 171.9917 47.2796 -68.5779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 399 235 541.6517602074 27 1.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00515 0.00093 0.00109 0.00125 0.00221 0.00294 0.00766 0.01339 0.01613 0.01716 0.02235 0.02459 0.02942 0.03588 0.03803 0.04213 0.04385 0.04451 0.04973 0.05101 0.05315 0.05610 0.05641 0.05846 0.05897 0.06984 0.07623 0.08099 0.08485 0.09227 0.10512 0.12100 0.12278 0.12570 0.12627 0.13277 0.14131 0.14206 0.14569 0.14668 0.15887 0.16354 0.17418 0.18291 0.18718 0.19681 0.20582 0.22752 0.25702 0.26752 0.27166 0.29883 0.30955 0.31318 0.32996 0.33224 0.33446 0.33730 0.33981 0.34144 0.34210 0.34466 0.34555 0.34635 0.34940 0.35190 0.35498 0.35574 0.35692 0.35937 0.36652 0.36681 0.44465 0.50372 0.60137 5.944897352e-15 0.00000000e+00 Linear search 1 2 0.00000153 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 2.82120 2.83023 2.67702 2.05236 2.07303 2.06350 2.05925 2.07248 2.05650 2.84960 2.85889 2.37392 2.88933 2.05793 2.07436 2.84452 2.07542 2.06811 2.52413 2.82920 2.84231 2.05129 2.06891 2.06052 2.06938 2.06512 2.07945 2.00912 2.14220 2.13087 2.00806 1.84814 1.93834 1.88449 1.92120 1.85505 1.93773 1.86896 1.99240 1.87853 1.90718 1.87427 2.14616 2.14028 1.10155 1.97961 1.91225 1.88902 1.95790 1.97415 1.81792 1.94271 1.90162 1.86135 1.96998 1.92709 1.89058 1.91876 1.91424 1.83832 2.11363 2.03074 2.13882 2.18677 2.09072 2.00544 1.93425 1.95199 1.93446 1.88998 1.86252 1.88751 1.97157 1.94564 1.85831 1.90727 1.93544 1.84093 -3.11323 1.09024 -0.91628 0.07554 -2.00417 2.27249 0.51095 -1.53514 2.67605 -2.67749 1.55960 -0.51239 2.98464 0.05403 -1.60882 -0.10652 -3.03713 1.58321 2.37309 0.15798 -1.85609 -0.96191 3.10616 1.09209 1.15086 -1.06426 -3.07833 -2.71870 -0.56310 1.43606 0.61556 2.77116 -1.51286 -1.51022 0.64538 2.64454 0.78224 -1.37317 2.90537 3.01415 0.85873 -1.14591 -1.22125 2.90652 0.90187 -0.29261 2.84995 1.86740 -1.27322 -2.40232 0.74024 -0.04517 3.12175 3.09539 -0.02087 -1.07839 3.09401 0.98622 2.06418 -0.04660 -2.15439 -0.11555 -2.29219 1.96892 3.00181 0.82516 -1.19691 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 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 2.82120 2.83023 2.67702 2.05236 2.07303 2.06350 2.05925 2.07248 2.05650 2.84960 2.85889 2.37392 2.88933 2.05793 2.07436 2.84452 2.07542 2.06811 2.52413 2.82920 2.84231 2.05129 2.06891 2.06052 2.06938 2.06512 2.07945 2.00912 2.14220 2.13087 2.00806 1.84814 1.93834 1.88449 1.92120 1.85505 1.93773 1.86896 1.99240 1.87853 1.90718 1.87427 2.14616 2.14028 1.10155 1.97961 1.91225 1.88902 1.95790 1.97415 1.81792 1.94271 1.90162 1.86135 1.96998 1.92709 1.89058 1.91876 1.91424 1.83832 2.11363 2.03074 2.13882 2.18677 2.09072 2.00544 1.93425 1.95199 1.93446 1.88998 1.86252 1.88751 1.97157 1.94564 1.85831 1.90727 1.93544 1.84093 -3.11323 1.09024 -0.91628 0.07555 -2.00416 2.27250 0.51095 -1.53514 2.67605 -2.67749 1.55960 -0.51239 2.98464 0.05403 -1.60882 -0.10652 -3.03713 1.58321 2.37310 0.15798 -1.85609 -0.96191 3.10617 1.09209 1.15086 -1.06426 -3.07833 -2.71870 -0.56310 1.43606 0.61556 2.77116 -1.51286 -1.51022 0.64538 2.64454 0.78224 -1.37317 2.90537 3.01415 0.85873 -1.14591 -1.22126 2.90652 0.90187 -0.29261 2.84995 1.86740 -1.27322 -2.40232 0.74024 -0.04517 3.12175 3.09539 -0.02087 -1.07839 3.09401 0.98622 2.06418 -0.04660 -2.15439 -0.11555 -2.29219 1.96891 3.00181 0.82516 -1.19691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000009 0.000002 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.219113e-13 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 27 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.4929 1.4977 1.4166 1.0861 1.097 1.092 1.0897 1.0967 1.0883 1.5079 1.5129 1.2562 1.529 1.089 1.0977 1.5053 1.0983 1.0944 1.3357 1.4971 1.5041 1.0855 1.0948 1.0904 1.0951 1.0928 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 27 10 27 27 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 26 115.1141 122.7388 122.0897 115.0535 105.8906 111.0587 107.9734 110.0766 106.2868 111.0239 107.0837 114.1564 107.6318 109.2733 107.388 122.9657 122.6289 63.114 113.4234 109.5638 108.2328 112.1794 113.1105 104.1594 111.3089 108.9547 106.6477 112.8718 110.414 108.3223 109.937 109.6778 105.3279 121.102 116.3526 122.5454 125.2927 119.7895 114.9035 110.8244 111.8407 110.8364 108.2877 106.7145 108.1466 112.9625 111.4769 106.4731 109.2785 110.8926 105.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 27 27 27 1 1 1 5 5 5 27 27 27 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 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 27 5 10 27 6 17 18 6 17 18 6 17 18 8 25 26 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 -178.3752 62.4661 -52.4992 4.3284 -114.8304 130.2043 29.2751 -87.9572 153.3262 -153.4091 89.3586 -29.358 171.0073 3.0956 -92.1784 -6.1031 -174.0148 90.7112 135.9683 9.0518 -106.3463 -55.1133 177.9701 62.5721 65.9392 -60.9773 -176.3754 -155.7701 -32.2635 82.2802 35.2692 158.7757 -86.6806 -86.5291 36.9775 151.5211 44.8192 -78.6769 166.4654 172.698 49.2019 -65.6558 -69.9727 166.5312 51.6735 -16.7653 163.2902 106.9944 -72.9502 -137.6427 42.4128 -2.5881 178.8632 177.3529 -1.1957 -61.7875 177.2736 56.5064 118.2689 -2.6701 -123.4373 -6.6205 -131.3329 112.8105 171.9908 47.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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3.815025 4.451219 5.043839 2.515230 2.826429 2.475309 1.335713 0.000000 5.723999 6.646077 6.610268 4.376716 3.878789 2.551063 1.497146 2.485391 0.000000 2.570376 3.040660 3.951941 1.512846 2.525175 2.983442 2.523455 1.504083 3.905899 0.000000 2.186703 1.086057 3.489251 2.728210 4.228607 5.102443 4.979134 4.009782 6.351761 2.626867 0.000000 2.080596 1.097004 2.743413 3.184532 4.442344 5.688453 5.950584 5.170093 7.424905 3.684291 1.765878 0.000000 2.143025 1.091964 2.748012 3.324903 4.649329 5.599801 5.862969 5.193192 7.249916 3.898371 1.784990 1.751435 0.000000 2.145124 2.612141 1.089706 3.411146 4.056869 5.197905 6.049849 5.840626 7.446486 4.699079 3.667699 2.794779 2.407411 0.000000 2.100337 2.974783 1.096700 3.020821 3.333484 4.763413 5.691589 5.509063 7.130731 4.350996 3.925684 2.794455 3.380433 1.764778 0.000000 2.182006 3.442293 1.088271 2.759813 2.745861 3.810066 4.947519 5.083450 6.259614 4.262720 4.312255 3.796236 3.612897 1.776088 1.760780 0.000000 2.718029 4.205847 2.596453 2.179181 1.089011 2.175759 3.470335 3.886378 4.707847 3.484930 4.726768 4.609885 4.768206 3.610535 2.840317 2.019605 0.000000 3.121840 4.372737 3.620214 2.070884 1.097711 2.152448 2.849418 3.012628 4.119139 2.711707 4.574785 4.663001 5.229861 4.694786 3.607363 3.480236 1.753813 0.000000 3.904731 5.157731 4.282828 2.932930 2.171485 1.098265 2.144618 3.109317 2.920086 3.565583 5.332872 5.950126 5.549516 5.047569 4.948252 3.658010 2.459656 3.059765 0.000000 4.625189 5.961565 4.983258 3.437233 2.141845 1.094398 2.138444 3.268733 2.695110 3.897461 6.099101 6.551056 6.585401 5.944456 5.318077 4.388663 2.527281 2.406280 1.743370 0.000000 4.686278 5.080644 6.007952 3.483593 3.900713 3.465932 2.098357 1.085494 2.699544 2.194440 4.440794 5.786776 5.808219 6.748982 6.465238 6.119065 4.968118 3.982599 4.048208 4.160073 0.000000 6.293487 7.324945 7.067579 4.909656 4.135753 2.843753 2.146044 3.192512 1.094820 4.540090 7.091386 8.011792 7.998654 7.983245 7.466721 6.651553 4.889717 4.169678 3.368890 2.557245 3.436098 0.000000 6.249438 6.979697 7.295249 4.915703 4.670921 3.490102 2.155226 2.624300 1.090378 4.126892 6.522527 7.767862 7.595003 8.093728 7.822458 7.061172 5.591924 4.837749 3.869094 3.732760 2.376271 1.771084 0.000000 6.048490 7.005132 6.811352 4.807713 4.280339 2.805438 2.146377 3.220597 1.095066 4.539368 6.782665 7.866925 7.471288 7.566907 7.444821 6.344467 4.950749 4.732140 2.755327 2.941884 3.493964 1.757104 1.769705 0.000000 2.751546 2.703232 4.235274 2.166452 3.447352 3.841495 3.269526 2.131180 4.524308 1.092815 1.988546 3.467780 3.427296 4.767752 4.745833 4.687908 4.305636 3.757514 4.217274 4.835472 2.459080 5.304609 4.578644 5.054276 0.000000 2.983333 3.302829 4.309081 2.108008 2.955799 3.644641 3.199048 2.157223 4.510968 1.100402 2.854004 3.639824 4.313250 5.102385 4.446423 4.743893 3.887205 2.730400 4.405951 4.383426 2.612717 4.970591 4.663647 5.298249 1.745551 0.000000 1.405556 2.383610 2.367420 1.256442 2.263049 2.884309 3.308155 3.058708 4.682498 2.248681 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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 0.036259 -0.442085 -0.441895 -0.039779 -0.298453 -0.306541 0.106540 -0.158663 -0.444216 -0.301545 0.193482 0.226125 0.213000 0.204212 0.226486 0.195746 0.170035 0.214099 0.168649 0.184792 0.158874 0.168263 0.164287 0.164435 0.176587 0.209413 0.251893 1.00000 -5.3549 -0.3966 -0.2783 5.3768 -31.0435 -50.4142 -57.7949 -0.9434 1.0300 0.0176 15.3740 -3.9967 -11.3773 -0.9434 1.0300 0.0176 -43.5864 2.2687 1.1810 -8.0336 -1.0699 -7.4412 -7.8433 -2.3750 1.4124 0.7355 -1506.9680 -466.0715 -133.0776 -4.4227 4.3006 6.6832 -0.6188 0.6686 0.9308 -339.6943 -311.1474 -104.5871 -5.4348 3.7153 -6.4383 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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Keep R1 ints in memory in canonical form, NReq=418457812. 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= 1.11D-01 9.15D-02. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 8.05D-03 1.90D-02. 78 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 4.05D-05 1.62D-03. 78 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 1.19D-07 5.52D-05. 78 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 1.80D-10 1.22D-06. 49 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 1.63D-13 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 439 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000033257 0.000002942 0.000011522 -0.000005337 -0.000001691 0.000000322 0.000014358 -0.000010678 -0.000020556 -0.000035091 -0.000003552 -0.000052164 0.000005086 0.000000624 0.000001914 -0.000002306 -0.000001144 -0.000000605 -0.000001050 0.000002127 0.000000249 0.000000868 -0.000000862 -0.000001016 0.000000265 0.000001041 0.000000392 -0.000001728 0.000000895 0.000002280 0.000003675 0.000000436 -0.000002347 0.000002192 0.000001576 -0.000000621 0.000001227 0.000002520 -0.000000129 -0.000000431 -0.000001198 0.000002413 -0.000001411 0.000004746 0.000002976 -0.000002330 -0.000000329 0.000002451 -0.000000251 -0.000000540 -0.000000554 -0.000000407 -0.000000368 -0.000001453 0.000000473 0.000000760 -0.000000489 0.000001448 0.000000327 -0.000000555 0.000000053 0.000000120 0.000000223 0.000000169 0.000000849 -0.000000119 -0.000000171 0.000000750 -0.000000327 0.000000028 0.000000548 -0.000000543 -0.000001800 0.000000498 -0.000000228 0.000000068 -0.000000516 -0.000000984 -0.000010855 0.000000118 0.000057948 0.000057948 0.000010897 6 -390.943692530 PT1683.700S Sun Feb 1 22:22:46 2026 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 0.036259 0.190522 0.184549 0.212114 0.085681 0.046900 0.106540 0.000212 0.052770 0.084454 1.00000 -10.52769 -10.49852 -10.42645 -10.42636 -10.42059 -10.41993 -10.39148 -10.38738 -10.37605 -10.34925 -1.10065 -1.00886 -0.94639 -0.93594 -0.90418 -0.87787 -0.80855 -0.79814 -0.72159 -0.70300 -0.67568 -0.65183 -0.63537 -0.61379 -0.60269 -0.59348 -0.58432 -0.58227 -0.57443 -0.56800 -0.55019 -0.54620 -0.53026 -0.50872 -0.50475 -0.48782 -0.46956 -0.38003 -0.22665 -0.12455 -0.09829 -0.04449 -0.03314 -0.02050 -0.01011 -0.00705 0.00112 0.01312 0.01388 0.02047 0.03612 0.04294 0.04482 0.05269 0.05689 0.06424 0.07881 0.08502 0.08980 0.10639 0.12359 0.14839 0.15393 0.17171 0.21244 0.22507 0.30437 0.32813 0.34907 0.35238 0.36564 0.39106 0.40057 0.40742 0.43371 0.44672 0.45271 0.47356 0.48846 0.49714 0.51081 0.52195 0.52858 0.55146 0.56745 0.57112 0.58627 0.60907 0.62619 0.62911 0.63908 0.67808 0.68872 0.69360 0.70749 0.71558 0.72628 0.72996 0.73883 0.74321 0.75533 0.75934 0.77114 0.77892 0.79594 0.79831 0.81557 0.81921 0.83383 0.84147 0.86142 0.87277 0.93720 0.98751 1.00202 1.02793 1.04998 1.08918 1.11040 1.13679 1.17883 1.20270 1.24593 1.28574 1.29663 1.34191 1.40476 1.44456 1.46167 1.47086 1.50416 1.53766 1.55481 1.57541 1.61811 1.62194 1.64204 1.64787 1.66993 1.68420 1.70025 1.71749 1.73600 1.74221 1.76623 1.78002 1.80346 1.84184 1.86836 1.87608 1.87838 1.89549 1.91138 1.91722 1.92615 1.94972 1.96045 1.97183 1.97730 1.99545 2.00669 2.01210 2.04127 2.05350 2.07838 2.08119 2.10319 2.11286 2.12472 2.15311 2.17371 2.21902 2.23850 2.25430 2.28406 2.30277 2.32854 2.34853 2.35197 2.38372 2.38623 2.39459 2.43434 2.44818 2.47115 2.47279 2.51077 2.53223 2.54100 2.54578 2.56662 2.62403 2.62801 2.63147 2.66121 2.66447 2.67175 2.68810 2.70687 2.73562 2.74675 2.77697 2.78970 2.83378 2.86443 2.88177 2.90751 2.94470 3.03998 3.05885 3.10330 3.11199 3.17027 3.18431 3.20245 3.27550 3.28006 3.30398 3.32489 3.33578 3.34797 3.36674 3.37858 3.38996 3.42589 4.06013 4.08812 4.17851 4.22486 4.33149 4.38394 4.43297 4.48552 4.52757 4.63981 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 0.036264 -0.442056 -0.441863 -0.039855 -0.298442 -0.306543 0.106541 -0.158662 -0.444217 -0.301541 0.193481 0.226134 0.212977 0.204229 0.226496 0.195726 0.170027 0.214095 0.168647 0.184792 0.158872 0.168265 0.164286 0.164433 0.176577 0.209411 0.251926 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 157.837 -13.041 147.681 -1.237 6.109 113.709 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3556 -0.3965 -0.2781 5.3774 -31.0413 -50.4144 -57.7952 -0.9435 1.0291 0.0184 15.3757 -3.9975 -11.3782 -0.9435 1.0291 0.0184 -43.5948 2.2686 1.1810 -8.0343 -1.0722 -7.4391 -7.8455 -2.3729 1.4124 0.7327 -1506.9352 -466.0674 -133.0902 -4.4073 4.2931 6.6788 -0.6328 0.6781 0.9279 -339.6839 -311.1260 -104.5943 -5.4275 3.7186 -6.4389 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9436925 4.932E-9 3.247E-7 11.4314781,-2.9720541,-8.4594241,-0.7012326,0.7651214,0.0136821 C01 [X(C10H17)] -2.107038 -0.1560238 -0.1093958 0.000000017 -0.000000360 0.000000121 -0.000000259 -0.000000515 0.000000265 0.000000232 -0.000000487 0.000000056 -0.000000057 -0.000000109 0.000000046 0.000000243 -0.000000023 -0.000000137 0.000000203 0.000000241 -0.000000183 -0.000000027 0.000000449 -0.000000121 -0.000000239 0.000000354 0.000000038 0.000000010 0.000000721 -0.000000218 -0.000000213 -0.000000017 0.000000086 -0.000000420 -0.000000396 0.000000326 -0.000000204 -0.000000696 0.000000321 -0.000000287 -0.000000510 0.000000323 0.000000175 -0.000000593 0.000000099 0.000000310 -0.000000670 0.000000035 0.000000357 -0.000000351 -0.000000078 0.000000418 -0.000000127 -0.000000178 0.000000298 -0.000000095 -0.000000086 0.000000233 0.000000362 -0.000000241 0.000000399 0.000000350 -0.000000298 -0.000000400 0.000000359 0.000000076 0.000000122 0.000000747 -0.000000284 -0.000000221 0.000000813 -0.000000138 0.000000002 0.000000843 -0.000000269 -0.000000407 -0.000000050 0.000000233 -0.000000225 -0.000000150 0.000000170 -0.000000061 -0.000000089 0.000000038 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:-2.0951,-.0073,-.1133;-2.9125,1.2247,-.32;-2.8551,-1.2953,-.1936;-.7132,.033,.1958;.0736,-1.1889,.5982;1.4301,-1.2589,-.1038;2.1563,.0596,-.1063;1.5135,1.2018,.1513;3.6211,.011,-.4121;.0373,1.329,.4099;-2.3556,2.1566,-.289;-3.6442,1.2403,.4971;-3.4883,1.1628,-1.2457;-3.7114,-1.203,-.8613;-3.2391,-1.5061,.8118;-2.2531,-2.1495,-.4975;-.484,-2.1161,.4749;.2362,-1.0606,1.6762;1.3105,-1.6225,-1.1332;2.0401,-2.0145,.4009;2.0619,2.1386,.1621;4.156,-.5798,.3385;4.0626,1.0076,-.4414;3.8013,-.4705,-1.379;-.3692,2.1335,-.2078;-.1541,1.6322,1.4503;-1.0214,-.0466,-1.0194; Gaussian 16 GINC-EXP-12-22 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:-2.0951,-.0073,-.1133;-2.9125,1.2247,-.32;-2.8551,-1.2953,-.1936;-.7132,.033,.1958;.0736,-1.1889,.5982;1.4301,-1.2589,-.1038;2.1563,.0596,-.1063;1.5135,1.2018,.1513;3.6211,.011,-.4121;.0373,1.329,.4099;-2.3556,2.1566,-.289;-3.6442,1.2403,.4971;-3.4883,1.1628,-1.2457;-3.7114,-1.203,-.8613;-3.2391,-1.5061,.8118;-2.2531,-2.1495,-.4975;-.484,-2.1161,.4749;.2362,-1.0606,1.6762;1.3105,-1.6225,-1.1332;2.0401,-2.0145,.4009;2.0619,2.1386,.1621;4.156,-.5798,.3385;4.0626,1.0076,-.4414;3.8013,-.4705,-1.379;-.3692,2.1335,-.2078;-.1541,1.6322,1.4503;-1.0214,-.0466,-1.0194; 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 27 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.4929 1.4977 1.4166 1.0861 1.097 1.092 1.0897 1.0967 1.0883 1.5079 1.5129 1.2562 1.529 1.089 1.0977 1.5053 1.0983 1.0944 1.3357 1.4971 1.5041 1.0855 1.0948 1.0904 1.0951 1.0928 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 27 10 27 27 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 26 115.1141 122.7388 122.0897 115.0535 105.8906 111.0587 107.9734 110.0766 106.2868 111.0239 107.0837 114.1564 107.6318 109.2733 107.388 122.9657 122.6289 63.114 113.4234 109.5638 108.2328 112.1794 113.1105 104.1594 111.3089 108.9547 106.6477 112.8718 110.414 108.3223 109.937 109.6778 105.3279 121.102 116.3526 122.5454 125.2927 119.7895 114.9035 110.8244 111.8407 110.8364 108.2877 106.7145 108.1466 112.9625 111.4769 106.4731 109.2785 110.8926 105.4773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 27 27 27 1 1 1 5 5 5 27 27 27 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 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 27 5 10 27 6 17 18 6 17 18 6 17 18 8 25 26 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 -178.3752 62.4661 -52.4992 4.3284 -114.8304 130.2043 29.2751 -87.9572 153.3262 -153.4091 89.3586 -29.358 171.0073 3.0956 -92.1784 -6.1031 -174.0148 90.7112 135.9683 9.0518 -106.3463 -55.1133 177.9701 62.5721 65.9392 -60.9773 -176.3754 -155.7701 -32.2635 82.2802 35.2692 158.7757 -86.6806 -86.5291 36.9775 151.5211 44.8192 -78.6769 166.4654 172.698 49.2019 -65.6558 -69.9727 166.5312 51.6735 -16.7653 163.2902 106.9944 -72.9502 -137.6427 42.4128 -2.5881 178.8632 177.3529 -1.1957 -61.7875 177.2736 56.5064 118.2689 -2.6701 -123.4373 -6.6205 -131.3329 112.8105 171.9908 47.2784 -68.5781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00512 0.00092 0.00109 0.00125 0.00221 0.00295 0.00766 0.01339 0.01613 0.01714 0.02235 0.02459 0.02942 0.03589 0.03804 0.04213 0.04385 0.04451 0.04973 0.05101 0.05315 0.05610 0.05640 0.05846 0.05897 0.06984 0.07623 0.08099 0.08485 0.09227 0.10511 0.12100 0.12278 0.12570 0.12627 0.13276 0.14131 0.14206 0.14569 0.14668 0.15888 0.16355 0.17424 0.18296 0.18718 0.19683 0.20582 0.22755 0.25702 0.26752 0.27166 0.29882 0.30954 0.31318 0.32996 0.33224 0.33446 0.33731 0.33981 0.34144 0.34210 0.34466 0.34555 0.34635 0.34940 0.35192 0.35499 0.35575 0.35692 0.35939 0.36653 0.36681 0.44490 0.50382 0.60138 A18 R12 D20 D29 D16 1 0.34628 -0.33365 0.26409 -0.25767 -0.24818 D14 D21 D19 D30 D28 Angle between quadratic step and forces= 81.98 degrees. 1 2 0.00000181 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 2.82120 2.83023 2.67702 2.05236 2.07303 2.06350 2.05925 2.07248 2.05650 2.84960 2.85889 2.37392 2.88933 2.05793 2.07436 2.84452 2.07542 2.06811 2.52413 2.82920 2.84231 2.05129 2.06891 2.06052 2.06938 2.06512 2.07945 2.00912 2.14220 2.13087 2.00806 1.84814 1.93834 1.88449 1.92120 1.85505 1.93773 1.86896 1.99240 1.87853 1.90718 1.87427 2.14616 2.14028 1.10155 1.97961 1.91225 1.88902 1.95790 1.97415 1.81792 1.94271 1.90162 1.86135 1.96998 1.92709 1.89058 1.91876 1.91424 1.83832 2.11363 2.03074 2.13882 2.18677 2.09072 2.00544 1.93425 1.95199 1.93446 1.88998 1.86252 1.88751 1.97157 1.94564 1.85831 1.90727 1.93544 1.84093 -3.11323 1.09024 -0.91628 0.07554 -2.00417 2.27249 0.51095 -1.53514 2.67605 -2.67749 1.55960 -0.51239 2.98464 0.05403 -1.60882 -0.10652 -3.03713 1.58321 2.37309 0.15798 -1.85609 -0.96191 3.10616 1.09209 1.15086 -1.06426 -3.07833 -2.71870 -0.56310 1.43606 0.61556 2.77116 -1.51286 -1.51022 0.64538 2.64454 0.78224 -1.37317 2.90537 3.01415 0.85873 -1.14591 -1.22125 2.90652 0.90187 -0.29261 2.84995 1.86740 -1.27322 -2.40232 0.74024 -0.04517 3.12175 3.09539 -0.02087 -1.07839 3.09401 0.98622 2.06418 -0.04660 -2.15439 -0.11555 -2.29219 1.96892 3.00181 0.82516 -1.19691 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 2.82120 2.83023 2.67702 2.05236 2.07303 2.06350 2.05925 2.07248 2.05650 2.84960 2.85889 2.37392 2.88934 2.05793 2.07436 2.84452 2.07542 2.06811 2.52413 2.82920 2.84231 2.05129 2.06891 2.06052 2.06938 2.06512 2.07945 2.00912 2.14220 2.13087 2.00806 1.84814 1.93834 1.88449 1.92120 1.85505 1.93773 1.86896 1.99240 1.87853 1.90718 1.87427 2.14616 2.14028 1.10155 1.97961 1.91225 1.88902 1.95790 1.97415 1.81792 1.94271 1.90162 1.86135 1.96998 1.92709 1.89058 1.91876 1.91424 1.83832 2.11363 2.03074 2.13882 2.18677 2.09072 2.00544 1.93425 1.95199 1.93446 1.88998 1.86252 1.88751 1.97157 1.94564 1.85831 1.90727 1.93544 1.84093 -3.11323 1.09024 -0.91628 0.07555 -2.00416 2.27250 0.51095 -1.53514 2.67605 -2.67749 1.55960 -0.51239 2.98464 0.05403 -1.60882 -0.10652 -3.03713 1.58321 2.37310 0.15798 -1.85609 -0.96191 3.10617 1.09209 1.15086 -1.06426 -3.07833 -2.71870 -0.56310 1.43606 0.61556 2.77116 -1.51286 -1.51022 0.64538 2.64454 0.78224 -1.37317 2.90537 3.01415 0.85874 -1.14591 -1.22125 2.90652 0.90187 -0.29261 2.84995 1.86740 -1.27322 -2.40232 0.74024 -0.04517 3.12175 3.09539 -0.02087 -1.07839 3.09401 0.98622 2.06418 -0.04660 -2.15439 -0.11555 -2.29219 1.96892 3.00181 0.82516 -1.19691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000002 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.664981e-13 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 27 6 17 18 7 19 20 8 9 10 21 22 23 24 25 26 1.4929 1.4977 1.4166 1.0861 1.097 1.092 1.0897 1.0967 1.0883 1.5079 1.5129 1.2562 1.529 1.089 1.0977 1.5053 1.0983 1.0944 1.3357 1.4971 1.5041 1.0855 1.0948 1.0904 1.0951 1.0928 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 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 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 27 10 27 27 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 26 115.1141 122.7388 122.0897 115.0535 105.8906 111.0587 107.9734 110.0766 106.2868 111.0239 107.0837 114.1564 107.6318 109.2733 107.388 122.9657 122.6289 63.114 113.4234 109.5638 108.2328 112.1794 113.1105 104.1594 111.3089 108.9547 106.6477 112.8718 110.414 108.3223 109.937 109.6778 105.3279 121.102 116.3526 122.5454 125.2927 119.7895 114.9035 110.8244 111.8407 110.8364 108.2877 106.7145 108.1466 112.9625 111.4769 106.4731 109.2785 110.8926 105.4773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 27 27 27 1 1 1 5 5 5 27 27 27 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 4 4 4 4 4 4 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 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 14 15 16 14 15 16 5 10 27 5 10 27 6 17 18 6 17 18 6 17 18 8 25 26 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 -178.3752 62.4661 -52.4992 4.3284 -114.8304 130.2043 29.2751 -87.9572 153.3262 -153.4091 89.3586 -29.358 171.0073 3.0956 -92.1784 -6.1031 -174.0148 90.7112 135.9683 9.0518 -106.3463 -55.1133 177.9701 62.5721 65.9392 -60.9773 -176.3754 -155.7701 -32.2635 82.2802 35.2692 158.7757 -86.6806 -86.5291 36.9775 151.5211 44.8192 -78.6769 166.4654 172.698 49.2019 -65.6558 -69.9727 166.5312 51.6735 -16.7653 163.2902 106.9944 -72.9502 -137.6427 42.4128 -2.5881 178.8632 177.3529 -1.1957 -61.7875 177.2736 56.5064 118.2689 -2.6701 -123.4373 -6.6205 -131.3329 112.8105 171.9908 47.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 541.6537194758 27 27 27 1.00e+00 60 F 0.000000 1.492917 0.000000 1.497691 2.523853 0.000000 1.416620 2.554041 2.550321 0.000000 2.570108 3.947802 3.035792 1.507943 0.000000 3.740788 5.007297 4.286379 2.520397 1.528970 0.000000 4.251917 5.205334 5.192136 2.885463 2.528357 1.505256 0.000000 3.815002 4.451086 5.043837 2.515246 2.826400 2.475300 1.335711 0.000000 5.723984 6.645944 6.610278 4.376731 3.878772 2.551069 1.497146 2.485393 0.000000 2.570352 3.040555 3.951937 1.512861 2.525150 2.983429 2.523456 1.504084 3.905902 0.000000 2.186672 1.086060 3.489220 2.728096 4.228554 5.102139 4.978776 4.009471 6.351341 2.626724 0.000000 2.080635 1.097002 2.743917 3.184256 4.442243 5.688239 5.950156 5.169505 7.424457 3.683670 1.765848 0.000000 2.143061 1.091956 2.747731 3.325038 4.649483 5.599971 5.863208 5.193452 7.250175 3.898604 1.784964 1.751473 0.000000 2.145126 2.612466 1.089709 3.410919 4.056674 5.197318 6.049301 5.840238 7.445832 4.698920 3.667790 2.796314 2.407135 0.000000 2.100214 2.974039 1.096710 3.021377 3.334777 4.764618 5.692565 5.509732 7.131780 4.351371 3.925282 2.793852 3.379077 1.764717 0.000000 2.182053 3.442573 1.088255 2.759594 2.745395 3.809832 4.947386 5.083335 6.259525 4.262574 4.312371 3.796680 3.613375 1.776126 1.760796 0.000000 2.718129 4.205954 2.596678 2.179209 1.089010 2.175741 3.470321 3.886361 4.707825 3.484923 4.726786 4.610045 4.768360 3.610398 2.841857 2.019025 0.000000 3.121902 4.372791 3.620452 2.070911 1.097705 2.152449 2.849364 3.012539 4.119080 2.711632 4.574910 4.662824 5.229985 4.694942 3.608822 3.479567 1.753806 0.000000 3.904667 5.157577 4.282763 2.932876 2.171488 1.098265 2.144621 3.109300 2.920117 3.565545 5.332370 5.949965 5.549645 5.046652 4.949288 3.658036 2.459676 3.059776 0.000000 4.625202 5.961527 4.983343 3.437250 2.141846 1.094399 2.138441 3.268732 2.695096 3.897464 6.098892 6.550903 6.585560 5.943963 5.319529 4.388270 2.527235 2.406321 1.743372 0.000000 4.686251 5.080491 6.007940 3.483609 3.900681 3.465925 2.098354 1.085494 2.699546 2.194442 4.440468 5.786075 5.808503 6.748614 6.465788 6.118990 4.968097 3.982494 4.048199 4.160069 0.000000 6.293481 7.324835 7.067637 4.909671 4.135735 2.843785 2.146042 3.192486 1.094820 4.540069 7.091058 8.011361 7.998889 7.982709 7.467964 6.651325 4.889685 4.169614 3.368969 2.557272 3.436055 0.000000 6.249412 6.979535 7.295239 4.915719 4.670908 3.490106 2.155228 2.624309 1.090378 4.126901 6.522080 7.767305 7.595269 8.093091 7.823372 7.061114 5.591907 4.837695 3.869100 3.732760 2.376282 1.771084 0.000000 6.048479 7.005000 6.811329 4.807726 4.280321 2.805419 2.146378 3.220624 1.095067 4.539393 6.782156 7.866569 7.471574 7.566062 7.445836 6.344521 4.950729 4.732082 2.755344 2.941808 3.494008 1.757105 1.769705 0.000000 2.751534 2.703082 4.235242 2.166474 3.447355 3.841490 3.269519 2.131167 4.524302 1.092815 1.988182 3.467075 3.427605 4.767553 4.745845 4.688015 4.305678 3.757456 4.217247 4.835476 2.459058 5.304578 4.578626 5.054311 0.000000 2.983316 3.302796 4.309118 2.108021 2.955740 3.644617 3.199044 2.157224 4.510967 1.100398 2.854244 3.639114 4.313433 5.102543 4.446788 4.743515 3.887146 2.730287 4.405905 4.383424 2.612721 4.970553 4.663670 5.298263 1.745545 0.000000 1.405484 2.383556 2.367280 1.256223 2.262881 2.884124 3.308014 3.058594 4.682381 2.248575 2.677235 3.291657 2.756701 2.932288 3.225215 2.492382 2.608618 3.142617 2.816738 3.906758 3.959459 5.379018 5.224237 4.854662 2.415954 3.109626 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:-2.0754,.0011,-.1052;-2.8928,1.2331,-.3119;-2.8355,-1.2869,-.1855;-.6935,.0414,.2039;.0933,-1.1805,.6063;1.4498,-1.2505,-.0956;2.176,.068,-.0981;1.5332,1.2102,.1594;3.6408,.0193,-.404;.057,1.3374,.4181;-2.3359,2.165,-.2809;-3.6245,1.2487,.5052;-3.4686,1.1712,-1.2376;-3.6917,-1.1946,-.8532;-3.2195,-1.4977,.8199;-2.2335,-2.1411,-.4894;-.4644,-2.1077,.4831;.2558,-1.0522,1.6843;1.3301,-1.6141,-1.125;2.0597,-2.0062,.409;2.0816,2.147,.1702;4.1757,-.5715,.3466;4.0823,1.0159,-.4333;3.821,-.4622,-1.3709;-.3495,2.1419,-.1997;-.1344,1.6406,1.4584;-1.0017,-.0382,-1.0113; 2.8190680 0.7548576 0.6322501 1 -390.943692530 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=418457812. 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= 8.43D+01 4.16D+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= 5.32D+00 7.20D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 3.23D-02 2.69D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 7.00D-05 9.22D-04. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 7.99D-08 2.58D-05. 45 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 6.62D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 7.62D-14 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 453 with 84 vectors. Isotropic polarizability for W= 0.000000 102.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1408.200S Sun Feb 1 22:23:32 2026 -10.52769 -10.49852 -10.42645 -10.42636 -10.42059 -10.41993 -10.39148 -10.38738 -10.37605 -10.34925 -1.10065 -1.00886 -0.94639 -0.93594 -0.90418 -0.87787 -0.80855 -0.79814 -0.72159 -0.70300 -0.67568 -0.65183 -0.63537 -0.61379 -0.60269 -0.59348 -0.58432 -0.58227 -0.57443 -0.56800 -0.55019 -0.54620 -0.53026 -0.50872 -0.50475 -0.48782 -0.46956 -0.38003 -0.22665 -0.12455 -0.09829 -0.04449 -0.03314 -0.02050 -0.01011 -0.00705 0.00112 0.01312 0.01388 0.02047 0.03612 0.04294 0.04482 0.05269 0.05689 0.06424 0.07881 0.08502 0.08980 0.10639 0.12359 0.14839 0.15393 0.17171 0.21244 0.22507 0.30437 0.32813 0.34907 0.35238 0.36564 0.39106 0.40057 0.40742 0.43371 0.44672 0.45271 0.47356 0.48846 0.49714 0.51081 0.52195 0.52858 0.55146 0.56745 0.57112 0.58627 0.60907 0.62619 0.62911 0.63908 0.67808 0.68872 0.69360 0.70749 0.71558 0.72628 0.72996 0.73883 0.74321 0.75533 0.75934 0.77114 0.77892 0.79594 0.79831 0.81557 0.81921 0.83383 0.84147 0.86142 0.87277 0.93720 0.98751 1.00202 1.02793 1.04998 1.08918 1.11040 1.13679 1.17883 1.20270 1.24593 1.28574 1.29663 1.34191 1.40476 1.44456 1.46167 1.47086 1.50416 1.53766 1.55481 1.57541 1.61811 1.62194 1.64204 1.64787 1.66993 1.68420 1.70025 1.71749 1.73600 1.74221 1.76623 1.78002 1.80346 1.84184 1.86836 1.87608 1.87838 1.89549 1.91138 1.91722 1.92615 1.94972 1.96045 1.97183 1.97730 1.99545 2.00669 2.01210 2.04127 2.05350 2.07838 2.08119 2.10319 2.11286 2.12472 2.15311 2.17371 2.21902 2.23850 2.25430 2.28406 2.30277 2.32854 2.34853 2.35197 2.38372 2.38623 2.39459 2.43434 2.44818 2.47115 2.47279 2.51077 2.53223 2.54100 2.54578 2.56662 2.62403 2.62801 2.63147 2.66121 2.66447 2.67175 2.68810 2.70687 2.73562 2.74675 2.77697 2.78970 2.83378 2.86443 2.88177 2.90751 2.94470 3.03998 3.05885 3.10330 3.11199 3.17027 3.18431 3.20245 3.27550 3.28006 3.30398 3.32489 3.33578 3.34797 3.36674 3.37858 3.38996 3.42589 4.06013 4.08812 4.17851 4.22486 4.33149 4.38394 4.43297 4.48552 4.52757 4.63981 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 0.036265 -0.442056 -0.441863 -0.039854 -0.298442 -0.306543 0.106543 -0.158663 -0.444217 -0.301541 0.193481 0.226134 0.212977 0.204229 0.226496 0.195726 0.170027 0.214095 0.168646 0.184792 0.158872 0.168265 0.164286 0.164433 0.176577 0.209411 0.251925 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 0.036265 0.190536 0.184587 0.212071 0.085680 0.046896 0.106543 0.000209 0.052767 0.084447 1.00000 132.175 -5.972 101.463 0.043 2.414 73.492 157.839 -13.039 147.678 -1.238 6.113 113.704 -350.0132 -8.3851 -3.4280 0.0005 0.0006 0.0006 3.6302 50.2449 107.8299 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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