Gaussian 16 GINC-EXP-2-26 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 75 75 75 75 75 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(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:-2.1729,-.1398,-.3554;-2.8824,1.1916,-.57;-2.7659,-.9009,.8805;-.7205,-.0884,-.1285;.0954,-1.3007,-.1988;1.5332,-1.0645,-.6846;2.1858,.0807,.0485;1.4244,1.0765,.5141;3.6728,.0478,.188;-.0474,1.146,.2623;-2.4825,1.7331,-1.4305;-2.8253,1.8389,.3084;-3.9394,1.0048,-.7645;-3.8409,-.9855,.716;-2.6018,-.3372,1.8009;-2.3552,-1.9045,.9905;-.4124,-2.125,-.7032;.17,-1.5745,.8754;1.5448,-.8838,-1.7666;2.0926,-1.9898,-.5279;1.8654,1.9206,1.0325;3.992,-.8306,.7578;4.053,.9398,.686;4.1494,-.025,-.7953;-.2942,1.8684,-.5427;-.6193,1.5813,1.1008;-2.3372,-.8047,-1.2139; g16 Output=/home/clin7/P02/QM/mono/C-D/CL_P02_mono_IRCD.log nprocshared=32 mem=64GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=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=5,9=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=5,9=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 1.5238 1.5679 1.4709 1.0983 1.0925 1.0926 1.0909 1.0907 1.0917 1.0899 1.463 1.4593 1.536 1.0917 1.111 1.5082 1.097 1.0925 1.3372 1.4938 1.4949 1.0843 1.0946 1.0901 1.0951 1.1094 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 111.0428 116.8047 110.4369 105.5987 105.4048 106.8252 111.9387 112.3372 109.0667 108.6899 107.402 107.179 106.9542 110.9157 112.5825 108.3805 108.3748 109.4878 120.9523 121.7546 117.1671 114.1912 112.8617 101.2589 113.9141 106.3115 106.9726 111.5971 110.3167 107.6732 110.4723 110.5962 106.0007 119.2289 117.3464 123.4114 122.4521 120.9761 116.4054 110.8886 111.8245 110.5423 108.4886 106.6894 108.226 117.3816 104.7021 107.3347 111.8122 113.5977 100.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -179.8042 57.5811 -61.0959 59.0529 -63.5618 177.7613 -63.2468 174.1385 55.4615 54.6084 -63.3881 173.5364 -177.8703 64.1332 -58.9423 -65.0001 177.0034 53.9279 -166.7192 17.4776 69.3128 -106.4903 -42.5603 141.6366 148.944 16.7466 -97.2669 -35.0668 -167.2642 78.7222 177.894 -57.4595 48.5529 1.9393 126.5858 -127.4019 48.4978 -74.7106 170.046 -179.8113 56.9803 -58.263 -62.2637 174.5279 59.2846 -29.195 152.0832 93.9249 -84.7969 -149.0345 32.2437 -3.9614 -179.1015 174.6785 -0.4617 -61.6691 177.1017 56.4475 119.6672 -1.562 -122.2162 19.2604 -101.7468 145.5897 -165.3912 73.6015 -39.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 399 235 541.8124523613 27 1.00e+00 60 F Berny optimization. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00244 0.00259 0.00368 0.00724 0.00824 0.01245 0.01406 0.01693 0.02003 0.03038 0.03202 0.03641 0.04303 0.04652 0.05298 0.05339 0.05611 0.05764 0.05888 0.06124 0.06322 0.06530 0.07153 0.07382 0.08750 0.09212 0.09975 0.10980 0.11427 0.12925 0.15397 0.15944 0.15962 0.16000 0.16000 0.16001 0.16013 0.16103 0.16153 0.16376 0.17572 0.17964 0.20160 0.22044 0.22606 0.24968 0.25369 0.25833 0.27923 0.29977 0.30609 0.32038 0.32300 0.32639 0.33036 0.33122 0.33709 0.34047 0.34256 0.34332 0.34514 0.34531 0.34591 0.34628 0.34659 0.34717 0.34734 0.34798 0.34934 0.35276 0.35489 0.35997 0.36790 0.55688 -3.52829314e-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 2.87917 2.96154 2.77990 2.07660 2.06477 2.06508 2.06144 2.06122 2.06310 2.05969 2.76456 2.75727 2.90259 2.06282 2.09943 2.84984 2.07297 2.06458 2.52705 2.82293 2.82466 2.04910 2.06867 2.06012 2.06958 2.09564 2.08772 1.93865 2.03902 1.92684 1.84847 1.83897 1.85928 1.95528 1.95963 1.90359 1.89686 1.87393 1.87073 1.86742 1.93518 1.96552 1.89141 1.89141 1.91057 2.11095 2.12555 2.04462 1.99197 1.96997 1.76835 1.98756 1.85607 1.86725 1.94835 1.92543 1.87920 1.92754 1.93029 1.84998 2.08143 2.04761 2.15390 2.13746 2.11130 2.03147 1.93539 1.95184 1.92906 1.89360 1.86201 1.88896 2.04905 1.83142 1.86924 1.95249 1.98247 1.74976 3.14119 1.00091 -1.06990 1.01872 -1.12155 3.09083 -1.10859 3.03433 0.96352 0.94823 -1.11104 3.02460 -3.10460 1.11932 -1.02823 -1.13846 3.08546 0.93791 -2.92828 0.28441 1.18587 -1.88462 -0.76607 2.44662 2.58983 0.28431 -1.70650 -0.61968 -2.92520 1.36718 3.11782 -0.98503 0.86414 0.04475 2.22508 -2.20893 0.84646 -1.30367 2.96824 -3.13970 0.99336 -1.01792 -1.08779 3.04527 1.03399 -0.50530 2.65926 1.64363 -1.47499 -2.59724 0.56732 -0.07046 -3.12664 3.04669 -0.00949 -1.07949 3.08759 0.98179 2.08611 -0.03000 -2.13580 0.32957 -1.78906 2.52862 -2.89378 1.27078 -0.69473 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00004 0.00013 0.00014 0.00025 0.00026 -0.00044 -0.00028 -0.00048 -0.00045 -0.00029 -0.00049 0.00045 0.00067 0.00071 0.00046 0.00068 0.00072 0.00018 0.00012 0.00012 0.00003 -0.00002 -0.00002 0.00009 0.00003 0.00004 0.00008 0.00007 0.00014 0.00014 0.00014 0.00014 -0.00010 -0.00002 -0.00009 -0.00001 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00017 -0.00051 -0.00052 -0.00025 -0.00059 -0.00060 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00009 0.00001 0.00010 -0.00001 -0.00004 0.00006 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00023 0.00025 0.00024 0.00019 0.00021 0.00020 0.00017 0.00019 0.00018 -0.00000 -0.00000 0.00002 0.00005 0.00005 0.00007 0.00002 0.00002 0.00004 -0.00007 -0.00011 -0.00009 -0.00013 -0.00004 -0.00008 -0.00022 -0.00012 -0.00025 -0.00017 -0.00008 -0.00021 0.00008 0.00008 0.00006 0.00004 0.00004 0.00002 0.00022 0.00020 0.00019 0.00013 0.00011 0.00011 0.00017 0.00015 0.00015 -0.00012 -0.00020 -0.00010 -0.00017 -0.00008 -0.00015 -0.00004 -0.00003 0.00004 0.00005 -0.00019 -0.00017 -0.00019 -0.00027 -0.00025 -0.00027 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 -0.00005 0.00013 -0.00009 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 0.00002 0.00009 -0.00001 -0.00006 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 -0.00004 0.00010 0.00010 -0.00011 -0.00014 0.00006 0.00006 -0.00005 0.00002 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00021 0.00001 0.00025 -0.00004 -0.00011 0.00016 -0.00004 0.00006 -0.00006 0.00005 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00022 -0.00020 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00009 0.00013 0.00011 -0.00015 -0.00011 -0.00013 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00002 0.00001 0.00000 -0.00004 -0.00007 0.00003 0.00000 0.00021 0.00018 -0.00065 -0.00040 -0.00073 -0.00062 -0.00037 -0.00070 0.00053 0.00075 0.00078 0.00050 0.00072 0.00075 0.00040 0.00032 0.00032 0.00017 0.00009 0.00009 0.00027 0.00019 0.00019 -0.00004 -0.00013 0.00004 -0.00004 0.00006 -0.00002 -0.00014 -0.00005 -0.00005 0.00004 -0.00034 -0.00031 -0.00033 -0.00042 -0.00040 -0.00042 -0.00008 -0.00042 -0.00042 -0.00017 -0.00051 -0.00051 2.87912 2.96167 2.77981 2.07660 2.06477 2.06508 2.06143 2.06121 2.06309 2.05967 2.76460 2.75729 2.90268 2.06282 2.09938 2.84984 2.07297 2.06459 2.52706 2.82293 2.82466 2.04910 2.06867 2.06012 2.06957 2.09561 2.08776 1.93861 2.03912 1.92694 1.84836 1.83883 1.85935 1.95533 1.95958 1.90361 1.89683 1.87391 1.87076 1.86739 1.93516 1.96550 1.89141 1.89145 1.91060 2.11100 2.12554 2.04458 1.99175 1.96998 1.76860 1.98753 1.85596 1.86741 1.94831 1.92550 1.87914 1.92759 1.93028 1.84998 2.08143 2.04760 2.15391 2.13743 2.11131 2.03150 1.93537 1.95184 1.92908 1.89359 1.86201 1.88897 2.04906 1.83165 1.86904 1.95252 1.98242 1.74976 3.14117 1.00094 -1.06989 1.01881 -1.12142 3.09094 -1.10874 3.03422 0.96339 0.94822 -1.11102 3.02462 -3.10459 1.11936 -1.02819 -1.13848 3.08546 0.93792 -2.92832 0.28435 1.18590 -1.88462 -0.76586 2.44680 2.58918 0.28391 -1.70723 -0.62030 -2.92557 1.36648 3.11835 -0.98428 0.86491 0.04525 2.22581 -2.20819 0.84686 -1.30335 2.96856 -3.13953 0.99345 -1.01783 -1.08752 3.04546 1.03418 -0.50534 2.65914 1.64367 -1.47503 -2.59717 0.56731 -0.07060 -3.12668 3.04664 -0.00945 -1.07983 3.08728 0.98145 2.08569 -0.03040 -2.13622 0.32948 -1.78948 2.52820 -2.89395 1.27027 -0.69524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001705 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.748649e-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 1.5672 1.4711 1.0989 1.0926 1.0928 1.0909 1.0908 1.0917 1.0899 1.4629 1.4591 1.536 1.0916 1.111 1.5081 1.097 1.0925 1.3373 1.4938 1.4947 1.0843 1.0947 1.0902 1.0952 1.109 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 111.0764 116.827 110.4 105.9096 105.365 106.5291 112.0292 112.2785 109.0677 108.6822 107.3683 107.185 106.9952 110.8779 112.6159 108.3699 108.3697 109.4675 120.9485 121.7848 117.1481 114.1313 112.8707 101.3188 113.8791 106.3452 106.9855 111.632 110.3192 107.67 110.44 110.5975 105.9962 119.2571 117.3197 123.4092 122.4677 120.9686 116.3949 110.8897 111.8324 110.527 108.4954 106.6851 108.2295 117.402 104.9329 107.0998 111.8695 113.587 100.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 179.9767 57.3482 -61.3005 58.3685 -64.26 177.0913 -63.5173 173.8542 55.2055 54.3294 -63.6579 173.297 -177.8806 64.1322 -58.913 -65.2291 176.7837 53.7385 -167.7782 16.2957 67.9453 -107.9808 -43.8928 140.181 148.3865 16.29 -97.7752 -35.5048 -167.6014 78.3335 178.6378 -56.4382 49.5114 2.564 127.488 -126.5624 48.4985 -74.6947 170.0677 -179.8915 56.9153 -58.3223 -62.3257 174.4811 59.2435 -28.9513 152.3647 94.1732 -84.5109 -148.8107 32.5053 -4.0369 -179.1431 174.5625 -0.5437 -61.8501 176.9058 56.2522 119.5252 -1.7189 -122.3724 18.8828 -102.5055 144.879 -165.8013 72.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 -0.237051 -0.412381 -0.407165 0.271771 -0.349294 -0.311521 0.103170 -0.152253 -0.447464 -0.365759 0.171558 0.164354 0.190997 0.207641 0.177148 0.178382 0.202732 0.241412 0.193325 0.194436 0.169253 0.172775 0.171173 0.175796 0.244496 0.236690 0.215780 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2893 -0.6778 -0.1367 2.3914 -35.8545 -50.6345 -57.1123 -0.5528 -0.2722 0.7798 12.0126 -2.7674 -9.2452 -0.5528 -0.2722 0.7798 -9.7132 -0.9029 -2.1029 -1.7813 -4.0403 -0.1237 -4.9333 -0.4462 2.6760 4.2138 -1560.8942 -397.3057 -184.6357 9.7426 5.9433 0.8705 5.0041 -7.4603 0.3737 -353.2088 -326.8516 -94.2010 0.3590 6.4847 -2.7913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -390.9535005 3.87E-9 8.902E-6 8.9066942,-2.1135541,-6.7931402,-0.6749556,-0.1133041,0.8533392 C01 [X(C10H17)] -0.9064586 -0.2409297 -0.0742777 0.000023585 0.000033777 -0.000016372 0.000000203 -0.000012346 0.000002106 -0.000011454 -0.000016991 0.000009428 -0.000018402 0.000004454 0.000000573 -0.000023668 -0.000024459 0.000030672 0.000009134 0.000012970 -0.000015501 0.000001630 0.000000474 -0.000001742 -0.000002867 0.000007616 0.000008297 0.000001999 -0.000001159 -0.000002848 0.000008506 -0.000010190 0.000000808 -0.000004058 0.000000623 0.000001865 0.000003157 0.000000112 -0.000002248 0.000000163 0.000001185 0.000001292 0.000003638 0.000000541 0.000001602 0.000000720 0.000002121 -0.000002003 0.000001032 0.000004495 -0.000001085 0.000001856 0.000000753 -0.000004064 0.000012744 0.000003712 -0.000009441 0.000000204 -0.000001337 -0.000000586 0.000000113 -0.000002063 0.000000215 -0.000000082 -0.000001465 -0.000001051 -0.000001140 0.000002911 0.000001122 -0.000000134 -0.000000265 -0.000001976 -0.000000636 -0.000001845 0.000002822 -0.000001785 0.000002777 -0.000004210 -0.000001316 0.000000851 0.000000236 -0.000003143 -0.000007253 0.000002090 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:-2.1703,-.1349,-.3555;-2.8798,1.1979,-.5593;-2.7756,-.9153,.8614;-.7189,-.0854,-.121;.0943,-1.3002,-.1777;1.531,-1.0717,-.6704;2.1876,.0817,.0458;1.4292,1.0825,.5056;3.6755,.0508,.1751;-.044,1.1503,.2616;-2.4693,1.7556,-1.4045;-2.8375,1.8301,.331;-3.9333,1.0118,-.7728;-3.8492,-.9958,.6863;-2.619,-.3667,1.7922;-2.3672,-1.9211,.9594;-.4156,-2.1294,-.6716;.171,-1.5616,.8994;1.5399,-.9043,-1.7545;2.0896,-1.9957,-.5039;1.8735,1.9319,1.0124;3.999,-.8196,.7547;4.0593,.9498,.6578;4.1449,-.0357,-.8106;-.2971,1.8741,-.5396;-.6122,1.5833,1.1044;-2.3243,-.7879,-1.2258; Gaussian 16 GINC-EXP-2-26 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:-2.1703,-.1349,-.3555;-2.8798,1.1979,-.5593;-2.7756,-.9153,.8614;-.7189,-.0854,-.121;.0943,-1.3002,-.1777;1.531,-1.0717,-.6704;2.1876,.0817,.0458;1.4292,1.0825,.5056;3.6755,.0508,.1751;-.044,1.1503,.2616;-2.4693,1.7556,-1.4045;-2.8375,1.8301,.331;-3.9333,1.0118,-.7728;-3.8492,-.9958,.6863;-2.619,-.3667,1.7922;-2.3672,-1.9211,.9594;-.4156,-2.1294,-.6716;.171,-1.5616,.8994;1.5399,-.9043,-1.7545;2.0896,-1.9957,-.5039;1.8735,1.9319,1.0124;3.999,-.8196,.7547;4.0593,.9498,.6578;4.1449,-.0357,-.8106;-.2971,1.8741,-.5396;-.6122,1.5833,1.1044;-2.3243,-.7879,-1.2258; 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 1.5672 1.4711 1.0989 1.0926 1.0928 1.0909 1.0908 1.0917 1.0899 1.4629 1.4591 1.536 1.0916 1.111 1.5081 1.097 1.0925 1.3373 1.4938 1.4947 1.0843 1.0947 1.0902 1.0952 1.109 1.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 111.0764 116.827 110.4 105.9096 105.365 106.5291 112.0292 112.2785 109.0677 108.6822 107.3683 107.185 106.9952 110.8779 112.6159 108.3699 108.3697 109.4675 120.9485 121.7848 117.1481 114.1313 112.8707 101.3188 113.8791 106.3452 106.9855 111.632 110.3192 107.67 110.44 110.5975 105.9962 119.2571 117.3197 123.4092 122.4677 120.9686 116.3949 110.8897 111.8324 110.527 108.4954 106.6851 108.2295 117.402 104.9329 107.0998 111.8695 113.587 100.2536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 179.9767 57.3482 -61.3005 58.3685 -64.26 177.0913 -63.5173 173.8542 55.2055 54.3294 -63.6579 173.297 -177.8806 64.1322 -58.913 -65.2291 176.7837 53.7385 -167.7782 16.2957 67.9453 -107.9808 -43.8928 140.181 148.3865 16.29 -97.7752 -35.5048 -167.6014 78.3335 178.6378 -56.4382 49.5114 2.564 127.488 -126.5624 48.4985 -74.6947 170.0677 -179.8915 56.9153 -58.3223 -62.3257 174.4811 59.2435 -28.9513 152.3647 94.1732 -84.5109 -148.8107 32.5053 -4.0369 -179.1431 174.5625 -0.5437 -61.8501 176.9058 56.2522 119.5252 -1.7189 -122.3724 18.8828 -102.5055 144.879 -165.8013 72.8104 -39.8051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00215 0.00233 0.00241 0.00304 0.00332 0.00813 0.01239 0.01557 0.01881 0.02457 0.02860 0.03060 0.03787 0.03852 0.04137 0.04286 0.04457 0.04540 0.04591 0.04650 0.04808 0.05338 0.05554 0.05791 0.06944 0.07512 0.08065 0.08306 0.09359 0.10540 0.11585 0.11912 0.12491 0.12504 0.12559 0.13272 0.13867 0.14536 0.14570 0.15312 0.16149 0.17343 0.18148 0.18817 0.19921 0.20162 0.22560 0.26169 0.26473 0.27694 0.29852 0.30595 0.30929 0.31441 0.32054 0.32954 0.33248 0.33565 0.33760 0.34111 0.34217 0.34791 0.34861 0.35011 0.35029 0.35145 0.35187 0.35433 0.35547 0.35635 0.35760 0.36978 0.37796 0.59681 Angle between quadratic step and forces= 69.92 degrees. 1 2 0.00069254 0.00000028 0.00000019 0.00000003 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 2.87917 2.96154 2.77990 2.07660 2.06477 2.06508 2.06144 2.06122 2.06310 2.05969 2.76456 2.75727 2.90259 2.06282 2.09943 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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 2.09561 2.08777 1.93865 2.03913 1.92693 1.84836 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 1.99153 1.97000 1.76883 1.98752 1.85587 1.86754 1.94823 1.92553 1.87911 1.92762 1.93030 1.85000 2.08138 2.04763 2.15393 2.13738 2.11133 2.03153 1.93534 1.95185 1.92910 1.89358 1.86201 1.88899 2.04906 1.83169 1.86900 1.95256 1.98240 1.74975 -3.14151 1.00146 -1.06938 1.01926 -1.12095 3.09140 -1.10822 3.03475 0.96391 0.94859 -1.11067 3.02500 -3.10416 1.11977 -1.02775 -1.13812 3.08581 0.93829 -2.92829 0.28422 1.18586 -1.88482 -0.76588 2.44664 2.58857 0.28351 -1.70791 -0.62077 -2.92582 1.36594 3.11865 -0.98390 0.86528 0.04540 2.22604 -2.20797 0.84740 -1.30282 2.96907 -3.13919 0.99377 -1.01752 -1.08709 3.04587 1.03458 -0.50563 2.65875 1.64339 -1.47541 -2.59740 0.56699 -0.07066 -3.12673 3.04668 -0.00939 -1.08027 3.08687 0.98101 2.08514 -0.03090 -2.13677 0.32964 -1.78940 2.52828 -2.89381 1.27033 -0.69518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002578 0.000693 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.858066e-08 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 541.7480708875 27 27 27 1.00e+00 60 F 0.000000 1.523592 0.000000 1.567180 2.548472 0.000000 1.471060 2.551145 2.425695 0.000000 2.552978 3.902693 3.076361 1.462941 0.000000 3.830991 4.961713 4.573613 2.517293 1.535983 0.000000 4.381706 5.224067 5.127620 2.916070 2.518204 1.508070 0.000000 3.896123 4.440125 4.668816 2.524021 2.815268 2.456370 1.337258 0.000000 5.872782 6.695322 6.559066 4.406475 3.843795 2.563916 1.493828 2.493919 0.000000 2.560097 2.952664 3.476849 1.459084 2.493408 2.878659 2.483666 1.494746 3.879562 0.000000 2.182653 1.092629 3.515903 2.846135 4.173116 4.953307 5.156824 4.393185 6.569681 3.004128 0.000000 2.185849 1.092792 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7.254950 7.006724 5.020085 4.587397 2.903741 2.856528 3.514842 1.756756 1.770554 0.000000 2.753037 2.669879 3.985803 2.047596 3.218716 3.469392 3.119174 2.167714 4.429058 1.108966 2.341151 2.685823 3.744337 4.728315 3.981163 4.575523 4.007431 3.754176 3.545437 4.546766 2.668944 5.233346 4.611466 4.842710 0.000000 2.740680 2.838803 3.313982 2.073018 3.233716 3.846025 3.348738 2.185485 4.647164 1.104774 3.126257 2.368836 3.857489 4.159939 2.881469 3.921912 4.120259 3.247405 4.358059 4.763945 2.511661 5.211443 4.735268 5.377528 1.698970 0.000000 1.098888 2.167045 2.139214 2.071567 2.685231 3.905430 4.767638 4.537018 6.217998 3.342025 2.553877 3.088873 2.456233 2.454526 3.061461 2.461886 2.397844 3.367710 3.901864 4.632778 5.479803 6.626285 6.878751 6.525972 3.415679 3.739484 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:-2.1441,-.2041,-.3358;-2.8873,1.0973,-.6107;-2.723,-.9275,.9281;-.6931,-.106,-.1151;.1494,-1.302,-.1078;1.5772,-1.0676,-.6232;2.2094,.1406,.0209;1.4293,1.1476,.428;3.6983,.1532,.141;-.0465,1.1657,.1911;-2.4956,1.6152,-1.4894;-2.8554,1.7806,.2415;-3.9372,.8738,-.8055;-3.7953,-1.0439,.7657;-2.5745,-.3226,1.8248;-2.2894,-1.9158,1.0807;-.3429,-2.1704,-.5496;.2387,-1.4991,.9819;1.5756,-.9627,-1.7152;2.1593,-1.9667,-.4079;1.8556,2.0353,.882;4.0465,-.6744,.7673;4.0627,1.0875,.5686;4.1639,.0215,-.8415;-.3219,1.8358,-.6484;-.6202,1.6325,1.0118;-2.2871,-.9095,-1.1661; 2.9755761 0.7294851 0.6485955 1 -390.953500506 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 7.82D-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= 1.52D-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= 7.11D-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. 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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 -0.237050 -0.412381 -0.407165 0.271770 -0.349294 -0.311521 0.103170 -0.152253 -0.447464 -0.365759 0.171558 0.164354 0.190997 0.207641 0.177148 0.178382 0.202732 0.241412 0.193325 0.194436 0.169253 0.172775 0.171173 0.175795 0.244496 0.236690 0.215780 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 -0.021270 0.114528 0.156006 0.271770 0.094850 0.076240 0.103170 0.017000 0.072280 0.115427 1.00000 136.368 -2.754 99.343 -1.787 4.203 76.682 163.213 -8.700 149.926 -4.024 9.600 115.943 -6.9628 -4.5900 -0.0003 -0.0001 0.0006 7.5572 35.9993 54.6954 140.8156 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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