Gaussian 16 GINC-C5-82 CROIX93 12shift Me P ES64L-G16RevA.03 4-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 43 43 228 (5D, 7F) def2SVP 66 66 C1[X(C11H12O)] C1[X(C11H12O)] RPW6B95 def2SVP FOpt #pw6b95/def2svp opt=(maxstep=5) freq=noraman int=ultrafine scf=xqc 148.1171 0 1 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=P05_J517_inverted_boat_12shift_TSS_c7_me_P_free.log nprocshared=8 mem=16GB # pw6b95/def2svp opt=(maxstep=5) freq=noraman int=ultrafine scf=xqc 1/8=5,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-75,75=-5/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-75,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/8=5,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 12 shift Me P 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 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 17 17 17 21 21 21 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 21 16 17 18 19 20 22 23 24 1.3623 1.4231 1.0901 1.4229 1.0896 1.4428 1.4497 1.4088 1.0906 1.3637 1.0903 1.3623 1.0863 1.0846 1.5002 1.5117 1.2146 1.5079 1.0979 1.0943 1.0925 1.0947 1.0902 1.1008 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 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 16 15 15 15 18 18 19 14 14 14 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 21 21 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 127.0558 116.9875 115.8324 126.5958 117.3412 116.0091 119.8715 119.1419 120.9056 114.7805 130.3471 114.8249 114.7561 130.4674 114.7742 130.4346 114.5874 114.9538 129.7852 114.4306 115.78 118.8957 119.6007 116.4821 122.4818 118.204 119.2648 110.2911 111.0763 107.9053 107.8958 108.5953 111.0571 112.3704 111.0584 110.8036 106.0466 108.0807 108.2674 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 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 21 21 3 3 3 15 15 15 14 14 14 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 21 15 21 3 9 3 9 3 11 3 11 16 17 16 17 22 23 24 22 23 24 18 19 20 18 19 20 1.3351 -175.8754 177.09 -0.1205 168.1326 -12.4517 -7.6646 171.751 -170.8366 11.8347 6.4063 -170.9223 -23.0596 158.8477 160.1844 -17.9084 24.625 -156.1587 -158.6772 20.5391 -162.2251 -8.1548 21.0534 175.1237 0.8268 178.9139 -176.5009 1.5862 -3.2437 177.5487 176.1719 -3.0357 4.9815 -177.5967 -149.8825 27.5394 56.2496 174.8549 -64.7739 -149.0725 -30.4672 89.904 -73.0199 46.5575 168.5073 104.4872 -135.9354 -13.9857 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 240 A 228 A 384 240 647.3989123836 24 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00168 0.00250 0.00849 0.01298 0.01423 0.01747 0.02003 0.02081 0.02117 0.02176 0.02186 0.02214 0.02255 0.02414 0.02468 0.03698 0.06909 0.07055 0.07107 0.07388 0.14921 0.15412 0.15881 0.15898 0.15959 0.15992 0.16018 0.16023 0.16044 0.16147 0.16182 0.16403 0.20738 0.21591 0.21867 0.22704 0.24569 0.25159 0.26018 0.31177 0.31456 0.33369 0.33821 0.33914 0.34331 0.34398 0.34524 0.34729 0.34772 0.34803 0.34860 0.35008 0.35237 0.35572 0.36936 0.37508 0.40011 0.40544 0.41211 0.49916 0.50690 0.51691 0.53673 0.77765 0.97344 -7.79851228e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.56512 2.70555 2.06020 2.70450 2.05927 2.75815 2.74939 2.60957 2.06160 2.56517 2.06093 2.56693 2.05769 2.05185 2.79233 2.84571 2.30499 2.86559 2.07512 2.07158 2.06465 2.08215 2.06386 2.07220 2.21374 2.04514 2.02179 2.20201 2.05193 2.02660 2.05648 2.07168 2.14840 2.00636 2.26267 2.01399 2.00213 2.27123 2.00937 2.27217 2.00628 2.00451 2.25652 2.00197 2.02320 2.13487 2.08685 2.06147 2.16066 2.05959 2.06293 1.93090 1.96342 1.88248 1.87232 1.89276 1.92111 1.96742 1.95558 1.94243 1.86436 1.86465 1.86320 -0.00036 -3.06051 3.06160 0.00145 2.87241 -0.30369 -0.19048 2.91662 -2.86703 0.29562 0.19416 -2.92638 -0.55069 2.61545 2.71037 -0.40666 0.53838 -2.66493 -2.72833 0.35154 3.05487 -0.08804 0.03943 -3.10348 0.03975 -3.12638 -3.08071 0.03634 -0.02419 -3.10344 3.08279 0.00353 0.18132 -2.95894 -2.95897 0.18395 1.36512 -2.81432 -0.72958 -1.77774 0.32601 2.41075 -1.28223 0.81146 2.93343 1.86062 -2.32888 -0.20690 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 0.00005 0.00004 0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00003 0.00003 0.00005 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00011 0.00010 0.00008 0.00008 0.00008 0.00006 0.00004 0.00003 0.00003 0.00006 0.00005 0.00004 2.56512 2.70554 2.06019 2.70449 2.05927 2.75814 2.74939 2.60956 2.06161 2.56518 2.06093 2.56693 2.05770 2.05186 2.79234 2.84572 2.30499 2.86558 2.07512 2.07158 2.06465 2.08214 2.06387 2.07220 2.21373 2.04514 2.02180 2.20201 2.05193 2.02660 2.05647 2.07170 2.14841 2.00636 2.26267 2.01398 2.00214 2.27123 2.00936 2.27216 2.00628 2.00451 2.25653 2.00197 2.02319 2.13485 2.08687 2.06146 2.16065 2.05959 2.06294 1.93090 1.96341 1.88248 1.87231 1.89277 1.92112 1.96743 1.95557 1.94244 1.86436 1.86466 1.86318 -0.00035 -3.06049 3.06160 0.00145 2.87240 -0.30370 -0.19047 2.91661 -2.86703 0.29561 0.19416 -2.92638 -0.55073 2.61543 2.71034 -0.40669 0.53841 -2.66490 -2.72830 0.35157 3.05489 -0.08805 0.03945 -3.10349 0.03976 -3.12638 -3.08070 0.03634 -0.02420 -3.10345 3.08277 0.00352 0.18130 -2.95895 -2.95897 0.18397 1.36523 -2.81422 -0.72950 -1.77765 0.32609 2.41081 -1.28219 0.81149 2.93346 1.86068 -2.32883 -0.20686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000184 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.696055e-10 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 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 17 17 17 21 21 21 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 21 16 17 18 19 20 22 23 24 1.3574 1.4317 1.0902 1.4312 1.0897 1.4596 1.4549 1.3809 1.091 1.3574 1.0906 1.3584 1.0889 1.0858 1.4776 1.5059 1.2198 1.5164 1.0981 1.0962 1.0926 1.1018 1.0921 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 16 15 15 15 18 18 19 14 14 14 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 21 21 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 126.8382 117.1778 115.8403 126.1658 117.5671 116.1156 117.8278 118.6987 123.0945 114.9558 129.6412 115.3932 114.7138 130.1318 115.1282 130.1857 114.9512 114.8499 129.2893 114.7047 115.9207 122.3189 119.5678 118.1133 123.7966 118.0059 118.1974 110.6323 112.4956 107.8584 107.2761 108.4474 110.0717 112.7249 112.0462 111.2932 106.8202 106.8366 106.7535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 21 21 3 3 3 15 15 15 14 14 14 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 21 15 21 3 9 3 9 3 11 3 11 16 17 16 17 22 23 24 22 23 24 18 19 20 18 19 -0.0208 -175.3544 175.4165 0.0829 164.5768 -17.3999 -10.9135 167.1099 -164.2687 16.9377 11.1244 -167.6691 -31.5525 149.8544 155.293 -23.3001 30.8468 -152.6892 -156.3221 20.1419 175.0312 -5.0443 2.2592 -177.8163 2.2772 -179.1285 -176.5119 2.0823 -1.3859 -177.8142 176.6308 0.2025 10.3891 -169.5346 -169.5364 10.5398 78.2156 -161.2484 -41.8018 -101.8568 18.6792 138.1259 -73.4664 46.4932 168.0734 106.6055 -133.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362323 0.000000 3.214378 3.220759 0.000000 2.488353 1.422913 2.548250 0.000000 3.400494 2.124882 3.458181 1.090647 0.000000 1.423106 2.493528 2.546615 3.068292 4.132926 0.000000 2.124500 3.400360 3.459391 4.129178 5.174414 1.090306 0.000000 3.126183 2.529210 1.442798 1.363704 2.073183 3.085791 4.150103 0.000000 4.184450 3.436134 2.136809 2.071154 2.280071 4.147161 5.193737 1.086295 0.000000 2.529339 3.137055 1.449749 3.091107 4.155830 1.362294 2.071096 2.503398 3.423489 0.000000 3.441382 4.191791 2.139783 4.142218 5.186831 2.077812 2.291506 3.413001 4.197036 1.084565 0.000000 1.090077 2.095710 4.271757 3.432750 4.215107 2.136685 2.358369 4.201262 5.246757 3.433709 4.208418 0.000000 2.099182 1.089569 4.278106 2.138119 2.360432 3.437922 4.214405 3.434736 4.200596 4.211704 5.254317 2.357425 0.000000 4.571324 4.572314 1.408756 3.751585 4.500230 3.766547 4.527657 2.458833 2.614811 2.486838 2.659888 5.601026 5.599914 0.000000 5.228757 5.543211 2.505549 4.986013 5.838686 4.172235 4.649160 3.809202 4.099554 2.916791 2.607890 6.133677 6.591583 1.500224 0.000000 4.866604 5.455113 2.842580 5.210410 6.181555 3.693491 3.940710 4.240931 4.786168 2.656555 2.161350 5.626715 6.491604 2.383884 1.214562 0.000000 6.728088 6.972996 3.864590 6.288476 7.037908 5.675683 6.107108 5.028434 5.073033 4.404548 3.993786 7.637193 8.005411 2.581213 1.507888 2.353605 0.000000 7.107947 7.224811 4.265754 6.479968 7.139670 6.204174 6.726444 5.254054 5.198777 4.989263 4.757914 8.022050 8.197614 2.959896 2.151126 2.981793 1.097901 0.000000 7.182677 7.335806 4.126416 6.511602 7.182674 6.131193 6.601611 5.177995 5.053439 4.789825 4.365263 8.147095 8.376990 2.783579 2.158212 3.153673 1.094265 1.772328 0.000000 7.221137 7.635263 4.612103 7.096468 7.919299 6.061923 6.316747 5.890546 6.047397 4.868330 4.270146 8.045218 8.678847 3.469753 2.116651 2.450944 1.092493 1.778733 1.802782 0.000000 5.588236 5.260210 2.524617 4.152892 4.588991 5.042478 5.910680 2.864438 2.448249 3.865704 4.162097 6.648844 6.165628 1.511701 2.560957 3.642583 2.956793 2.889250 2.923023 4.030849 0.000000 5.772892 5.267487 2.834379 3.994863 4.238970 5.352514 6.278235 2.751233 1.990910 4.236329 4.617477 6.859255 6.112505 2.177892 3.450511 4.514623 3.854499 3.873301 3.580777 4.928275 1.094686 0.000000 6.569981 6.323074 3.431345 5.239057 5.665858 5.900449 6.680718 3.934684 3.486913 4.644057 4.733250 7.617830 7.244300 2.158272 2.664671 3.854780 2.456253 2.260882 2.230863 3.540317 1.090201 1.745465 0.000000 5.558321 5.115420 2.870063 4.043984 4.389458 5.215546 6.138161 2.957757 2.580107 4.208292 4.668412 6.576019 5.918580 2.163120 3.077470 3.996215 3.512727 3.155270 3.715929 4.538009 1.100812 1.777107 1.775579 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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0.000000 1.357402 0.000000 3.202742 3.212606 0.000000 2.486681 1.431160 2.555339 0.000000 3.393419 2.134457 3.473473 1.090954 0.000000 1.431713 2.494537 2.542608 3.060373 4.113346 0.000000 2.131858 3.396310 3.462020 4.112248 5.138376 1.090595 0.000000 3.114613 2.523814 1.459550 1.357430 2.074342 3.069167 4.128613 0.000000 4.171525 3.436687 2.157968 2.066543 2.283141 4.117717 5.152398 1.088885 0.000000 2.530210 3.137945 1.454916 3.089473 4.147284 1.358361 2.071883 2.495927 3.402509 0.000000 3.447135 4.197111 2.148535 4.142368 5.177288 2.076904 2.296135 3.407354 4.171573 1.085794 0.000000 1.090208 2.093549 4.253877 3.434972 4.213948 2.144530 2.370306 4.190606 5.236505 3.430734 4.210128 0.000000 2.097409 1.089719 4.265060 2.146787 2.378811 3.442615 4.215368 3.429184 4.205399 4.212739 5.260683 2.359670 0.000000 4.527017 4.518449 1.380924 3.717039 4.480801 3.753767 4.537308 2.443965 2.629079 2.493549 2.694211 5.547245 5.533060 0.000000 5.321721 5.616896 2.504435 5.032328 5.883663 4.261219 4.758825 3.825043 4.082067 2.965880 2.612642 6.233573 6.666558 1.477636 0.000000 5.108278 5.690692 2.905148 5.396043 6.366515 3.878377 4.117280 4.357627 4.849212 2.743038 2.065974 5.883194 6.746962 2.382499 1.219751 0.000000 6.813312 7.014718 3.847103 6.283314 7.019250 5.774110 6.248834 4.993768 4.986502 4.463457 4.046085 7.739992 8.044369 2.566550 1.516403 2.352703 0.000000 7.198009 7.312958 4.284553 6.569488 7.254037 6.287705 6.827515 5.324636 5.277166 5.037457 4.760901 8.110568 8.285315 2.956418 2.163060 2.998668 1.098106 0.000000 7.216385 7.281811 4.087603 6.381281 7.001315 6.223655 6.766662 5.034124 4.813071 4.870032 4.517195 8.206351 8.303609 2.797087 2.184780 3.160634 1.096233 1.767075 0.000000 7.374114 7.736208 4.602156 7.122433 7.923248 6.208194 6.512415 5.863763 5.943578 4.942881 4.311242 8.232661 8.789047 3.452070 2.123519 2.437854 1.092568 1.777309 1.793747 0.000000 5.537135 5.191752 2.495382 4.094667 4.546872 5.023058 5.911380 2.827341 2.445632 3.861221 4.177338 6.591076 6.080663 1.505887 2.558937 3.694838 2.909630 2.963281 2.764606 3.984138 0.000000 5.982108 5.543670 2.967219 4.301114 4.596292 5.478475 6.366676 3.030379 2.336439 4.311878 4.602634 7.066995 6.412938 2.182580 3.190792 4.327282 3.380892 3.616393 2.879110 4.406469 1.101825 0.000000 6.439101 6.163377 3.393478 5.126458 5.574696 5.851337 6.671169 3.886533 3.519811 4.646548 4.803862 7.461722 7.043207 2.166826 2.654585 3.842808 2.460192 2.199324 2.330190 3.542935 1.092147 1.761599 0.000000 5.332033 4.780889 2.709574 3.649307 3.959445 5.096938 6.080584 2.601326 2.182532 4.135947 4.680537 6.358903 5.543221 2.160892 3.389319 4.414834 3.870561 3.738020 3.821846 4.943801 1.096563 1.765326 1.756606 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9409791 0.6092035 0.4746316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 6 1 6 1 6 1 1 1 6 6 8 6 1 1 1 6 1 1 1 0.003412544 -0.003239614 -0.005186830 0.002883251 0.001136637 0.006108908 -0.016571706 0.019052552 -0.005486729 -0.005524632 0.001937593 -0.004671915 -0.000144206 -0.000372162 0.000081335 -0.006039934 0.003309154 0.002200197 -0.000249786 -0.000607634 0.000227167 0.002814906 -0.005877338 0.000072243 0.000455378 -0.000566936 -0.001479052 0.001037817 -0.003768732 0.002598316 0.001275833 0.000119535 0.000883735 0.000054772 0.000085444 -0.000103712 0.000059082 0.000112200 0.000021589 0.028299832 0.002762846 0.004748076 -0.001542381 -0.014631031 -0.008918651 0.000378514 0.002560988 0.006476518 0.000793054 0.000837942 -0.000276958 -0.000785587 0.000272931 0.000019364 -0.001944670 0.001232614 -0.000311437 -0.001067121 0.000180417 -0.000270090 -0.005999930 -0.004440100 0.008176089 -0.000079014 -0.001054471 -0.002077330 -0.000246924 0.001597203 -0.001783053 -0.001269090 -0.000640036 -0.001047780 0.028299832 0.005607210 8 -501.836977081 PT4570.900S Tue Jan 4 21:40:23 2022 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 C C C C H C H C H C H H H C C O C H H H C H H H 0.024659 0.009017 0.048114 0.009856 0.003236 -0.010898 0.007771 -0.004323 -0.004767 0.055617 0.023025 0.004748 0.002227 -0.199220 0.006995 -0.244482 0.035398 0.042163 0.035120 0.029572 0.052774 0.026925 0.007639 0.038833 -0.00000 -19.26945 -10.37777 -10.33439 -10.32997 -10.32879 -10.32739 -10.32560 -10.32125 -10.31994 -10.30748 -10.30641 -10.29985 -1.04102 -0.87621 -0.82979 -0.79787 -0.77692 -0.73413 -0.69685 -0.67064 -0.63656 -0.56500 -0.54742 -0.54302 -0.50324 -0.48066 -0.46424 -0.46258 -0.45643 -0.43845 -0.42388 -0.41302 -0.40946 -0.40076 -0.38798 -0.38380 -0.37063 -0.36624 -0.35321 -0.31234 -0.30475 -0.24898 -0.21421 -0.06264 -0.05776 0.04314 0.05833 0.07461 0.09081 0.10205 0.11164 0.11789 0.12809 0.13922 0.14876 0.15037 0.16006 0.17825 0.19622 0.20091 0.21139 0.24279 0.26772 0.28903 0.30094 0.32686 0.33358 0.34295 0.35027 0.35423 0.37364 0.40805 0.42160 0.43181 0.44552 0.45409 0.46249 0.47069 0.48854 0.48971 0.50236 0.51292 0.52135 0.53395 0.54800 0.55056 0.57931 0.59886 0.61436 0.62336 0.62982 0.63618 0.63906 0.65596 0.65878 0.66478 0.67101 0.67519 0.67971 0.68302 0.69478 0.69928 0.70321 0.70598 0.70969 0.71792 0.72714 0.73919 0.75713 0.76733 0.77794 0.79745 0.81217 0.82406 0.83306 0.85755 0.87888 0.92781 0.94736 0.95797 0.98683 1.03348 1.07017 1.10232 1.10738 1.14027 1.17728 1.18879 1.20539 1.23339 1.24031 1.26325 1.28382 1.29568 1.31183 1.35618 1.38381 1.41464 1.42822 1.45658 1.48897 1.51423 1.54444 1.55306 1.57212 1.62117 1.64450 1.65308 1.65895 1.66918 1.69432 1.70284 1.72411 1.72826 1.73858 1.76024 1.77017 1.78320 1.79381 1.80264 1.81440 1.81963 1.83972 1.84947 1.86086 1.87463 1.89793 1.92012 1.92452 1.93834 1.94979 1.96324 1.98710 2.00881 2.01623 2.03671 2.05820 2.06496 2.07445 2.09500 2.09937 2.10087 2.12745 2.13441 2.14480 2.21340 2.26388 2.27008 2.31428 2.33705 2.35372 2.35892 2.38745 2.42238 2.43390 2.44605 2.45458 2.46505 2.49442 2.52673 2.53930 2.56158 2.56622 2.63827 2.70770 2.71888 2.73003 2.74262 2.75211 2.77136 2.77733 2.81192 2.85287 2.86116 2.89756 2.90232 2.93738 2.93977 2.95574 2.98375 3.04416 3.08045 3.17548 3.23751 3.37718 3.46361 3.47501 3.65494 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 C C C C H C H C H C H H H C C O C H H H C H H H 0.022502 0.007349 0.050728 0.011132 0.005174 -0.007056 0.007665 -0.033058 0.004725 0.030522 0.033797 0.005605 0.003028 -0.191129 0.011698 -0.248720 0.029370 0.043566 0.029849 0.030085 0.084338 0.031478 0.009091 0.028260 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5400 2.5371 -0.2578 2.9791 -62.0586 -70.2060 -73.2467 -5.5432 1.4421 0.5252 6.4452 -1.7022 -4.7429 -5.5432 1.4421 0.5252 3.6148 2.9566 1.6939 17.2780 7.4592 9.2231 -10.2472 -1.8196 -4.3765 -2.5219 -2154.4199 -744.4108 -120.3694 0.2207 26.7625 -12.9906 0.0501 -2.4181 -1.2403 -499.0940 -413.1526 -146.9749 -0.7110 2.4813 2.8639 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -501.8369771 7.751E-9 3.997E-6 2.0551555,-1.4293716,-0.6257838,-4.0975343,3.0641067,-2.6977012 C01 [X(C11H12O1)] 0.1550221 -0.7689382 -0.870889 0.000001824 0.000002418 0.000005893 -0.000004952 -0.000003384 -0.000000824 -0.000002688 0.000002315 -0.000001207 0.000002426 -0.000003382 0.000008327 -0.000005160 -0.000005623 0.000005190 0.000001184 0.000001737 0.000001206 0.000001525 0.000007417 0.000000948 -0.000004756 0.000000335 0.000006985 -0.000002757 -0.000004530 0.000003641 0.000003289 0.000002711 -0.000003325 0.000001208 0.000006850 0.000000771 -0.000000105 0.000002124 0.000001640 -0.000003149 -0.000003559 0.000004205 0.000003506 -0.000009628 -0.000003100 -0.000000747 0.000009985 -0.000000417 0.000003733 0.000002677 -0.000004757 0.000004268 0.000003490 -0.000001959 0.000001603 -0.000001134 -0.000007956 0.000001592 0.000000825 -0.000003514 0.000004519 0.000003633 -0.000006174 -0.000002722 -0.000008547 -0.000001404 -0.000001360 -0.000000925 0.000002070 -0.000000376 -0.000001724 -0.000003944 -0.000001903 -0.000004082 -0.000002292 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C5-82 CROIX93 12shift Me P ES64L-G16RevA.03 66 C1[X(C11H12O)] RPW6B95 def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 12 shift Me P Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 17 17 17 21 21 21 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 21 16 17 18 19 20 22 23 24 1.3574 1.4317 1.0902 1.4312 1.0897 1.4596 1.4549 1.3809 1.091 1.3574 1.0906 1.3584 1.0889 1.0858 1.4776 1.5059 1.2198 1.5164 1.0981 1.0962 1.0926 1.1018 1.0921 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 16 15 15 15 18 18 19 14 14 14 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 21 21 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 126.8382 117.1778 115.8403 126.1658 117.5671 116.1156 117.8278 118.6987 123.0945 114.9558 129.6412 115.3932 114.7138 130.1318 115.1282 130.1857 114.9512 114.8499 129.2893 114.7047 115.9207 122.3189 119.5678 118.1133 123.7966 118.0059 118.1974 110.6323 112.4956 107.8584 107.2761 108.4474 110.0717 112.7249 112.0462 111.2932 106.8202 106.8366 106.7535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 21 21 3 3 3 15 15 15 14 14 14 16 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 21 15 21 3 9 3 9 3 11 3 11 16 17 16 17 22 23 24 22 23 24 18 19 20 18 19 20 -0.0208 -175.3544 175.4165 0.0829 164.5768 -17.3999 -10.9135 167.1099 -164.2687 16.9377 11.1244 -167.6691 -31.5525 149.8544 155.293 -23.3001 30.8468 -152.6892 -156.3221 20.1419 175.0312 -5.0443 2.2592 -177.8163 2.2772 -179.1285 -176.5119 2.0823 -1.3859 -177.8142 176.6308 0.2025 10.3891 -169.5346 -169.5364 10.5398 78.2156 -161.2484 -41.8018 -101.8568 18.6792 138.1259 -73.4664 46.4932 168.0734 106.6055 -133.4349 -11.8547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00171 0.00237 0.00851 0.01147 0.01293 0.01441 0.01602 0.02056 0.02241 0.02276 0.02481 0.02629 0.02689 0.02860 0.03057 0.03723 0.05290 0.05483 0.05631 0.05754 0.11511 0.11604 0.11688 0.11830 0.12387 0.12439 0.12605 0.12971 0.13083 0.13283 0.14075 0.14208 0.14715 0.16379 0.16817 0.17076 0.18790 0.20800 0.22934 0.26236 0.29671 0.32140 0.32826 0.33214 0.33602 0.34490 0.34555 0.34898 0.35084 0.35523 0.35890 0.36006 0.36167 0.36363 0.36444 0.36621 0.37181 0.39579 0.43522 0.52555 0.55245 0.56164 0.57698 0.75241 0.83633 Angle between quadratic step and forces= 78.23 degrees. 1 2 0.00007013 0.00000001 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 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 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 2.56512 2.70555 2.06020 2.70450 2.05927 2.75815 2.74939 2.60957 2.06160 2.56517 2.06093 2.56693 2.05769 2.05185 2.79233 2.84571 2.30499 2.86559 2.07512 2.07158 2.06465 2.08215 2.06386 2.07220 2.21374 2.04514 2.02179 2.20201 2.05193 2.02660 2.05648 2.07168 2.14840 2.00636 2.26267 2.01399 2.00213 2.27123 2.00937 2.27217 2.00628 2.00451 2.25652 2.00197 2.02320 2.13487 2.08685 2.06147 2.16066 2.05959 2.06293 1.93090 1.96342 1.88248 1.87232 1.89276 1.92111 1.96742 1.95558 1.94243 1.86436 1.86465 1.86320 -0.00036 -3.06051 3.06160 0.00145 2.87241 -0.30369 -0.19048 2.91662 -2.86703 0.29562 0.19416 -2.92638 -0.55069 2.61545 2.71037 -0.40666 0.53838 -2.66493 -2.72833 0.35154 3.05487 -0.08804 0.03943 -3.10348 0.03975 -3.12638 -3.08071 0.03634 -0.02419 -3.10344 3.08279 0.00353 0.18132 -2.95894 -2.95897 0.18395 1.36512 -2.81432 -0.72958 -1.77774 0.32601 2.41075 -1.28223 0.81146 2.93343 1.86062 -2.32888 -0.20690 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00003 0.00004 0.00005 0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00019 0.00018 0.00015 0.00017 0.00016 0.00012 0.00004 0.00002 0.00001 0.00006 0.00003 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00003 0.00004 0.00005 0.00004 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00019 0.00018 0.00015 0.00017 0.00016 0.00012 0.00004 0.00002 0.00001 0.00006 0.00003 0.00003 2.56512 2.70554 2.06019 2.70449 2.05927 2.75814 2.74939 2.60956 2.06161 2.56518 2.06093 2.56693 2.05770 2.05186 2.79235 2.84572 2.30499 2.86558 2.07512 2.07158 2.06465 2.08214 2.06387 2.07220 2.21373 2.04515 2.02180 2.20201 2.05193 2.02660 2.05646 2.07170 2.14841 2.00636 2.26268 2.01398 2.00215 2.27123 2.00936 2.27216 2.00629 2.00451 2.25654 2.00197 2.02319 2.13485 2.08688 2.06145 2.16065 2.05959 2.06294 1.93091 1.96340 1.88249 1.87231 1.89278 1.92112 1.96743 1.95556 1.94245 1.86436 1.86467 1.86318 -0.00035 -3.06050 3.06160 0.00145 2.87239 -0.30372 -0.19048 2.91660 -2.86702 0.29563 0.19417 -2.92637 -0.55074 2.61543 2.71033 -0.40669 0.53842 -2.66488 -2.72829 0.35159 3.05487 -0.08806 0.03944 -3.10349 0.03976 -3.12638 -3.08070 0.03634 -0.02419 -3.10345 3.08278 0.00352 0.18129 -2.95895 -2.95898 0.18397 1.36531 -2.81414 -0.72943 -1.77757 0.32617 2.41088 -1.28219 0.81148 2.93345 1.86067 -2.32884 -0.20687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000331 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.371551e-10 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 1 1 1 2 2 3 3 3 4 4 6 6 8 10 14 14 15 15 17 17 17 21 21 21 2 6 12 4 13 8 10 14 5 8 7 10 9 11 15 21 16 17 18 19 20 22 23 24 1.3574 1.4317 1.0902 1.4312 1.0897 1.4596 1.4549 1.3809 1.091 1.3574 1.0906 1.3584 1.0889 1.0858 1.4776 1.5059 1.2198 1.5164 1.0981 1.0962 1.0926 1.1018 1.0921 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 4 8 8 10 2 2 5 1 1 7 3 3 4 3 3 6 3 3 15 14 14 16 15 15 15 18 18 19 14 14 14 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 6 12 12 4 13 13 10 14 14 5 8 8 7 10 10 4 9 9 6 11 11 15 21 21 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 126.8382 117.1778 115.8403 126.1658 117.5671 116.1156 117.8278 118.6987 123.0945 114.9558 129.6412 115.3932 114.7138 130.1318 115.1282 130.1857 114.9512 114.8499 129.2893 114.7047 115.9207 122.3189 119.5678 118.1133 123.7966 118.0059 118.1974 110.6323 112.4956 107.8584 107.2761 108.4474 110.0717 112.7249 112.0462 111.2932 106.8202 106.8366 106.7535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 2 2 12 12 1 1 13 13 10 10 14 14 8 8 14 14 8 8 10 10 2 2 5 5 1 1 7 7 3 3 21 21 3 3 3 15 15 15 14 14 14 16 16 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 2 2 2 2 6 6 6 6 4 4 4 4 8 8 8 8 10 10 10 10 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 4 13 4 13 7 10 7 10 5 8 5 8 4 9 4 9 6 11 6 11 15 21 15 21 3 9 3 9 3 11 3 11 16 17 16 17 22 23 24 22 23 24 18 19 20 18 19 -0.0208 -175.3544 175.4165 0.0829 164.5768 -17.3999 -10.9135 167.1099 -164.2687 16.9377 11.1244 -167.6691 -31.5525 149.8544 155.293 -23.3001 30.8468 -152.6892 -156.3221 20.1419 175.0312 -5.0443 2.2592 -177.8163 2.2772 -179.1285 -176.5119 2.0823 -1.3859 -177.8142 176.6308 0.2025 10.3891 -169.5346 -169.5364 10.5398 78.2156 -161.2484 -41.8018 -101.8568 18.6792 138.1259 -73.4664 46.4932 168.0734 106.6055 -133.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 240 A 228 A 228 384 240 43 43 646.1691850252 24 24 24 1.00e+00 60 F 0.000000 1.357402 0.000000 3.202742 3.212606 0.000000 2.486681 1.431160 2.555339 0.000000 3.393419 2.134457 3.473473 1.090954 0.000000 1.431713 2.494537 2.542608 3.060373 4.113346 0.000000 2.131858 3.396310 3.462020 4.112248 5.138376 1.090595 0.000000 3.114613 2.523814 1.459550 1.357430 2.074342 3.069167 4.128613 0.000000 4.171525 3.436687 2.157968 2.066543 2.283141 4.117717 5.152398 1.088885 0.000000 2.530210 3.137945 1.454916 3.089473 4.147284 1.358361 2.071883 2.495927 3.402509 0.000000 3.447135 4.197111 2.148535 4.142368 5.177288 2.076904 2.296135 3.407354 4.171573 1.085794 0.000000 1.090208 2.093549 4.253877 3.434972 4.213948 2.144530 2.370306 4.190606 5.236505 3.430734 4.210128 0.000000 2.097409 1.089719 4.265060 2.146787 2.378811 3.442615 4.215368 3.429184 4.205399 4.212739 5.260683 2.359670 0.000000 4.527017 4.518449 1.380924 3.717039 4.480801 3.753767 4.537308 2.443965 2.629079 2.493549 2.694211 5.547245 5.533060 0.000000 5.321721 5.616896 2.504435 5.032328 5.883663 4.261219 4.758825 3.825043 4.082067 2.965880 2.612642 6.233573 6.666558 1.477636 0.000000 5.108278 5.690692 2.905148 5.396043 6.366515 3.878377 4.117280 4.357627 4.849212 2.743038 2.065974 5.883194 6.746962 2.382499 1.219751 0.000000 6.813312 7.014718 3.847103 6.283314 7.019250 5.774110 6.248834 4.993768 4.986502 4.463457 4.046085 7.739992 8.044369 2.566550 1.516403 2.352703 0.000000 7.198009 7.312958 4.284553 6.569488 7.254037 6.287705 6.827515 5.324636 5.277166 5.037457 4.760901 8.110568 8.285315 2.956418 2.163060 2.998668 1.098106 0.000000 7.216385 7.281811 4.087603 6.381281 7.001315 6.223655 6.766662 5.034124 4.813071 4.870032 4.517195 8.206351 8.303609 2.797087 2.184780 3.160634 1.096233 1.767075 0.000000 7.374114 7.736208 4.602156 7.122433 7.923248 6.208194 6.512415 5.863763 5.943578 4.942881 4.311242 8.232661 8.789047 3.452070 2.123519 2.437854 1.092568 1.777309 1.793747 0.000000 5.537135 5.191752 2.495382 4.094667 4.546872 5.023058 5.911380 2.827341 2.445632 3.861221 4.177338 6.591076 6.080663 1.505887 2.558937 3.694838 2.909630 2.963281 2.764606 3.984138 0.000000 5.982108 5.543670 2.967219 4.301114 4.596292 5.478475 6.366676 3.030379 2.336439 4.311878 4.602634 7.066995 6.412938 2.182580 3.190792 4.327282 3.380892 3.616393 2.879110 4.406469 1.101825 0.000000 6.439101 6.163377 3.393478 5.126458 5.574696 5.851337 6.671169 3.886533 3.519811 4.646548 4.803862 7.461722 7.043207 2.166826 2.654585 3.842808 2.460192 2.199324 2.330190 3.542935 1.092147 1.761599 0.000000 5.332033 4.780889 2.709574 3.649307 3.959445 5.096938 6.080584 2.601326 2.182532 4.135947 4.680537 6.358903 5.543221 2.160892 3.389319 4.414834 3.870561 3.738020 3.821846 4.943801 1.096563 1.765326 1.756606 0.000000 C11H12O 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 0 148.1171 AuxInfo=1/0/N:21,17,1,2,6,4,10,8,14,15,3,16/E:(3,4)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:24C3C3C3C3HC3HC3HC3HHHC3C3O1CHHHCHHH/rB:s1;;s2;s4;s1;s6;s3s4;s8;s3s6;s10;s1;s2;s3;s14;s15;s15;s17;s17;s17;s14;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9409791 0.6092035 0.4746316 1 -501.836977081 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=349350753. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.06D-14 1.33D-09 XBig12= 3.59D+02 1.56D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.06D-14 1.33D-09 XBig12= 7.35D+01 1.87D+00. 72 vectors produced by pass 2 Test12= 1.06D-14 1.33D-09 XBig12= 1.15D+00 1.23D-01. 72 vectors produced by pass 3 Test12= 1.06D-14 1.33D-09 XBig12= 5.11D-03 6.90D-03. 72 vectors produced by pass 4 Test12= 1.06D-14 1.33D-09 XBig12= 1.11D-05 3.01D-04. 63 vectors produced by pass 5 Test12= 1.06D-14 1.33D-09 XBig12= 1.40D-08 9.26D-06. 13 vectors produced by pass 6 Test12= 1.06D-14 1.33D-09 XBig12= 1.76D-11 3.65D-07. 3 vectors produced by pass 7 Test12= 1.06D-14 1.33D-09 XBig12= 1.79D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 75 vectors. Isotropic polarizability for W= 0.000000 135.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1902S Tue Jan 4 21:44:23 2022 -19.26945 -10.37777 -10.33439 -10.32997 -10.32879 -10.32739 -10.32560 -10.32125 -10.31994 -10.30748 -10.30641 -10.29985 -1.04102 -0.87621 -0.82979 -0.79787 -0.77692 -0.73413 -0.69685 -0.67064 -0.63656 -0.56500 -0.54742 -0.54302 -0.50324 -0.48066 -0.46424 -0.46258 -0.45643 -0.43845 -0.42388 -0.41302 -0.40946 -0.40076 -0.38798 -0.38380 -0.37063 -0.36624 -0.35321 -0.31234 -0.30475 -0.24898 -0.21421 -0.06264 -0.05776 0.04314 0.05833 0.07461 0.09081 0.10205 0.11164 0.11789 0.12809 0.13922 0.14876 0.15037 0.16006 0.17825 0.19622 0.20091 0.21139 0.24279 0.26772 0.28903 0.30094 0.32686 0.33358 0.34295 0.35027 0.35423 0.37364 0.40805 0.42160 0.43181 0.44552 0.45409 0.46249 0.47069 0.48854 0.48971 0.50236 0.51292 0.52135 0.53395 0.54800 0.55056 0.57931 0.59886 0.61436 0.62336 0.62982 0.63618 0.63906 0.65596 0.65878 0.66478 0.67101 0.67519 0.67971 0.68302 0.69478 0.69928 0.70321 0.70598 0.70969 0.71792 0.72714 0.73919 0.75713 0.76733 0.77794 0.79745 0.81217 0.82406 0.83306 0.85755 0.87888 0.92781 0.94736 0.95797 0.98683 1.03348 1.07017 1.10232 1.10738 1.14027 1.17728 1.18879 1.20539 1.23339 1.24031 1.26325 1.28382 1.29568 1.31183 1.35618 1.38381 1.41464 1.42822 1.45658 1.48897 1.51423 1.54444 1.55306 1.57212 1.62117 1.64450 1.65308 1.65895 1.66918 1.69432 1.70284 1.72411 1.72826 1.73858 1.76024 1.77017 1.78320 1.79381 1.80264 1.81440 1.81963 1.83972 1.84947 1.86086 1.87463 1.89793 1.92012 1.92452 1.93834 1.94979 1.96324 1.98710 2.00881 2.01623 2.03671 2.05820 2.06496 2.07445 2.09500 2.09937 2.10087 2.12745 2.13441 2.14480 2.21340 2.26388 2.27008 2.31428 2.33705 2.35372 2.35892 2.38745 2.42238 2.43390 2.44605 2.45458 2.46505 2.49442 2.52673 2.53930 2.56158 2.56622 2.63827 2.70770 2.71888 2.73003 2.74262 2.75211 2.77136 2.77733 2.81192 2.85287 2.86116 2.89756 2.90232 2.93738 2.93977 2.95574 2.98375 3.04416 3.08045 3.17548 3.23751 3.37718 3.46361 3.47501 3.65494 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 C C C C H C H C H C H H H C C O C H H H C H H H 0.022502 0.007348 0.050728 0.011132 0.005174 -0.007056 0.007665 -0.033058 0.004725 0.030522 0.033797 0.005605 0.003028 -0.191129 0.011697 -0.248719 0.029370 0.043566 0.029849 0.030085 0.084338 0.031478 0.009091 0.028260 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 8 10 14 15 16 17 21 C C C C C C C C C O C C 0.028107 0.010377 0.050728 0.016306 0.000609 -0.028332 0.064319 -0.191129 0.011697 -0.248719 0.132871 0.153167 -0.00000 212.269 -6.883 128.181 5.548 -0.702 64.652 322.360 -7.170 205.359 12.318 -2.339 98.471 -5.3148 -0.0004 0.0002 0.0004 7.3515 9.7448 40.2487 55.1041 80.0871 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 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3.1055 1.5106 1.2023 1.1115 1.8032 1.4697 1.5660 1.3128 1.6068 1.5177 1.0618 1.1228 1.0967 1.0654 2.3581 5.7817 8.2728 7.9007 5.1478 11.1118 1.0506 1.0384 1.0929 1.1008 1.0856 1.0968 1.0875 1.0894 1.1047 1.0938 1.0940 1.0905 0.0033 0.0095 0.0085 0.0202 0.0627 0.0433 0.0825 0.2133 0.2227 0.2363 0.2627 0.3693 0.7008 0.4236 0.3786 0.8019 0.6647 0.5878 0.7006 0.6448 0.5468 0.9535 1.2620 2.1683 1.1193 1.4590 0.9164 0.9325 0.8138 0.8565 1.3244 0.8484 1.1533 1.2155 2.3888 1.3737 1.0990 1.0583 1.7993 1.5998 1.7333 1.5133 1.9252 1.8560 1.3018 1.4073 1.4070 1.3759 3.1747 8.6070 12.9241 13.2042 8.9324 20.7979 5.7285 5.7733 6.2899 6.4623 6.5031 6.5810 6.5363 6.5921 6.6857 6.6733 6.6931 6.7878 1.2792 5.8028 2.0147 0.0608 1.2450 1.5064 0.9017 1.3876 1.2092 2.7156 0.3946 0.3902 0.1792 2.2084 28.3489 12.7603 0.9319 2.9323 28.0296 31.5564 2.4723 11.2200 28.6981 2.2160 7.8401 5.9338 78.2976 3.9131 2.2105 0.9136 1.0763 0.2924 5.1453 5.0615 19.4658 54.5992 9.9549 51.6691 115.4139 3.7344 117.9072 4.2953 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