Gaussian 16 GINC-CLARA23 MY119NOKO Title AS64L-G16RevC.01 19-Oct-2022 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 9 9 24 24 213 (5D, 7F) def2TZVPP 21 21 C1[X(C3H5I)] C1[X(C3H5I)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bjscf=(maxconventionalcycles=150,xqc) 162.93657000000002 0 1 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:.9624,-1.3,.0126;1.4956,-2.2277,.0126;-.1076,-1.3,.0126;1.6377,-.125,.0126;1.1045,.8027,.0126;3.1777,-.125,.0126;3.5344,-.6293,.8863;3.5344,-.6296,-.8609;3.8777,1.8549,.0122; /home/sc.uni-leipzig.de/rt213gahi/Software/g16/linux64load_C01_GeForce/g16 /home/sc.uni-leipzig.de/rt213gahi/Software/g16/linux64load_C01_GeForce/l1.exe "/work/users/my119noko/198911/Gau-103317.inp" -scrdir="/work/users/my119noko/198911/" Mem=360GB CPU=0-63 GPUCPU=0-7=0,1,2,3,4,5,6,7 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/Allyliodid.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 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=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 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=1,40=-1/1,7 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 6 6 6 2 3 4 5 6 7 8 9 1.07 1.07 1.3552 1.07 1.54 1.07 1.07 2.1 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 2 2 3 1 1 5 4 4 4 7 7 8 1 1 1 4 4 4 6 6 6 6 6 6 3 4 4 5 6 6 7 8 9 8 9 9 119.8865 120.2269 119.8865 120.2269 119.8865 119.8865 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 1 1 1 5 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 6 5 6 7 8 9 7 8 9 180.0 0.0 0.0 180.0 -60.0111 59.9889 179.9889 119.9889 -120.0111 -0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 242 A 213 A 347 242 166.7527166280 9 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00385 0.01698 0.02706 0.03517 0.05038 0.07035 0.12249 0.12966 0.13928 0.16026 0.16690 0.17467 0.19208 0.21861 0.33404 0.36525 0.37238 0.37248 0.37327 0.37692 0.64215 -7.99376377e-09 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.04671 2.04279 2.51095 2.04880 2.79008 2.04963 2.04878 4.15893 2.04261 2.12032 2.12026 2.09489 2.15806 2.03023 1.97977 1.97661 1.93875 1.93189 1.79339 1.82884 3.12533 -0.02002 -0.01550 3.12233 -2.31697 -0.09601 1.95652 0.82100 3.04195 -1.18870 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00003 0.00007 0.00003 0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00005 0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00005 0.00003 -0.00002 -0.00022 0.00004 -0.00002 0.00024 -0.00035 -0.00031 -0.00037 -0.00010 -0.00006 -0.00012 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00008 0.00005 0.00000 -0.00003 0.00003 0.00004 0.00011 -0.00004 0.00000 -0.00009 -0.00005 -0.00005 -0.00005 0.00002 0.00002 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00005 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00000 -0.00005 -0.00001 0.00006 0.00004 0.00007 -0.00006 0.00005 -0.00006 -0.00007 -0.00027 -0.00001 -0.00000 0.00026 -0.00043 -0.00026 -0.00034 -0.00017 -0.00001 -0.00009 2.04673 2.04280 2.51094 2.04880 2.79013 2.04964 2.04878 4.15895 2.04264 2.12028 2.12026 2.09484 2.15804 2.03030 1.97982 1.97668 1.93869 1.93194 1.79333 1.82877 3.12506 -0.02003 -0.01550 3.12259 -2.31740 -0.09627 1.95618 0.82082 3.04195 -1.18879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.000390 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.455567e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 6 6 6 2 3 4 5 6 7 8 9 1.0831 1.081 1.3287 1.0842 1.4764 1.0846 1.0842 2.2008 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 4 7 7 8 1 1 1 4 4 4 6 6 6 6 6 6 3 4 4 5 6 6 7 8 9 8 9 9 117.0327 121.4851 121.4822 120.0283 123.6475 116.3239 113.4327 113.2516 111.0825 110.689 102.7534 104.7847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 1 1 1 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 6 6 6 6 6 5 6 5 6 7 8 9 7 8 179.0681 -1.1471 -0.8883 178.8965 -132.7524 -5.501 112.1003 47.0397 174.2911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:.9624,-1.3,.0126;1.4956,-2.2277,.0126;-.1076,-1.3,.0126;1.6377,-.125,.0126;1.1045,.8027,.0126;3.1777,-.125,.0126;3.5344,-.6293,.8863;3.5344,-.6296,-.861;3.8777,1.8549,.0122; 0.000000 1.070000 0.000000 1.070000 1.852234 0.000000 1.355200 2.107479 2.103938 0.000000 2.107479 3.055514 2.427032 1.070000 0.000000 2.507591 2.692725 3.489068 1.540000 2.271265 0.000000 2.797894 2.734060 3.804874 2.148263 2.952619 1.070000 0.000000 2.797753 2.733801 3.804770 2.148263 2.952726 1.070000 1.747303 0.000000 4.295587 4.726724 5.082878 2.989582 2.966066 2.100000 2.655730 2.655730 0.000000 C3H5I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:3.352,-.119,.0003;3.6879,.8969,.0003;4.0654,-.9165,.0003;2.0261,-.3992,.0003;1.6902,-1.4151,.0003;.9992,.7485,.0003;1.1372,1.3505,.874;1.1375,1.3507,-.8733;-.9431,-.05,-.0001; 28.1060342 1.4843573 1.4221042 -10.22447 -10.19754 -10.17919 -6.83988 -4.86424 -4.85264 -4.85261 -1.91253 -1.90861 -1.90855 -1.89854 -1.89853 -0.81332 -0.73541 -0.64832 -0.58061 -0.47370 -0.46233 -0.44327 -0.37713 -0.35591 -0.27843 -0.26135 -0.25949 -0.03299 -0.02310 0.05246 0.07193 0.08164 0.10003 0.11416 0.12947 0.14865 0.15111 0.18057 0.18314 0.19458 0.20572 0.21927 0.22051 0.24585 0.24828 0.27582 0.29563 0.31950 0.32779 0.37316 0.39113 0.39858 0.41409 0.43572 0.44067 0.45230 0.47706 0.51779 0.52699 0.54383 0.54469 0.62341 0.63491 0.67287 0.69974 0.73597 0.79599 0.80906 0.82865 0.85102 0.86390 0.86872 0.87258 0.87458 0.89919 0.92247 0.94325 0.97104 0.98686 1.02541 1.03144 1.03893 1.07279 1.09764 1.14780 1.15933 1.16742 1.19329 1.20659 1.25437 1.27928 1.29415 1.29844 1.31749 1.34815 1.35566 1.38897 1.40887 1.41247 1.42520 1.44385 1.46510 1.47575 1.49225 1.50383 1.52503 1.55395 1.55547 1.63971 1.65386 1.68459 1.80084 1.95294 1.95998 2.02189 2.08751 2.17852 2.28299 2.45993 2.49059 2.53574 2.55072 2.60124 2.62471 2.63725 2.71047 2.71855 2.73172 2.77826 2.80410 2.81907 2.84457 2.87112 2.91508 2.92186 2.95144 2.97879 3.04470 3.04746 3.05460 3.08249 3.08500 3.11137 3.12159 3.13249 3.17678 3.20595 3.23083 3.24181 3.27551 3.32333 3.32346 3.36877 3.37985 3.43997 3.46178 3.50353 3.51399 3.55208 3.55546 3.58919 3.63708 3.64511 3.69609 3.73593 3.75209 3.78625 3.84064 3.87850 3.89691 3.95182 3.98629 3.99449 4.01941 4.02761 4.08302 4.12665 4.14466 4.17697 4.21960 4.27371 4.28397 4.37291 4.37538 4.40329 4.60024 4.61340 4.62639 4.64613 4.72397 4.73840 4.76892 4.85607 4.92257 4.95492 5.00649 5.07210 5.17056 5.17722 5.29313 5.32895 5.41802 5.41852 5.45388 5.56479 5.56960 5.74572 6.24586 22.78998 23.09899 23.51272 34.50190 34.51159 34.72487 42.81421 117.82876 1-A. 1.4866 0.5763 0.0003 1.5944 -43.6052 -44.4977 -48.3433 1.7316 0.0006 0.0003 1.8769 0.9843 -2.8612 1.7316 0.0006 0.0003 -44.3974 -1.7309 -0.0060 -11.1360 -3.1581 -0.0031 -19.5582 1.5655 -0.0016 -0.0005 -818.3380 -111.7822 -72.2711 5.0258 -0.0374 4.2386 -0.0026 -0.0456 -0.0000 -152.0515 -174.5607 -30.1969 -0.0002 -0.0133 4.7736 0 0 0 0 0 0 0 0 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:.9606,-1.2069,-.2743;1.438,-1.9809,-.8625;-.1158,-1.2516,-.1845;1.6663,-.2448,.3104;1.1626,.5269,.8815;3.1381,-.1512,.239;3.606,.0277,1.201;3.5971,-.9979,-.2588;3.7637,1.5996,-.9387; 0.000000 1.083074 0.000000 1.080999 1.845499 0.000000 1.328735 2.107564 2.105784 0.000000 2.093512 3.067015 2.435922 1.084177 0.000000 2.473748 2.729701 3.460866 1.476446 2.185177 0.000000 3.270941 3.604537 4.172283 2.151728 2.514299 1.084618 0.000000 2.644879 2.447973 3.722299 2.149219 3.090652 1.084168 1.784013 0.000000 4.021878 4.270164 4.873230 3.059598 3.351025 2.200811 2.659675 2.690126 0.000000 C3H5I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:3.0829,-.4613,-.2528;3.1431,-.306,-1.3229;3.8549,-1.0677,.1999;2.1032,.069,.4715;2.0573,-.1143,1.539;1.0388,.9227,-.0926;.8642,1.8282,.4784;1.1864,1.1538,-1.1415;-.9143,-.0882,-.0096; 17.4542259 1.5723045 1.5228700 1 2 3 4 5 6 7 8 9 6 1 1 6 1 6 1 1 53 0.018098255 0.039255013 -0.000000596 0.001196623 -0.009291898 -0.000000613 -0.007450193 -0.003173062 0.000000555 0.001627353 -0.043274222 -0.000000364 -0.001668667 0.007670591 0.000000829 -0.037419752 -0.001486566 0.000001356 0.007196193 -0.001955409 0.009063498 0.007195270 -0.001960028 -0.009061614 0.011224918 0.014215582 -0.000003050 0.043274222 0.014863314 7 -415.172726610 PT17384.500S 2022-10-19T15:09:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C H H C H C H H I -0.238107 0.098816 0.110146 -0.117708 0.126070 -0.213715 0.145605 0.145603 -0.056709 -0.00000 -10.22938 -10.19622 -10.18348 -6.83537 -4.85965 -4.84817 -4.84796 -1.90749 -1.90394 -1.90376 -1.89391 -1.89391 -0.81997 -0.72934 -0.65358 -0.57715 -0.49653 -0.45665 -0.42064 -0.37809 -0.36918 -0.28002 -0.25838 -0.25626 -0.06050 0.00441 0.05388 0.06253 0.07698 0.10041 0.11377 0.13989 0.15463 0.16086 0.16933 0.18215 0.18582 0.19616 0.21928 0.23112 0.23415 0.25833 0.28035 0.31094 0.31190 0.34361 0.34688 0.37048 0.39806 0.41660 0.41997 0.42628 0.45386 0.48357 0.50824 0.51311 0.56223 0.57782 0.62437 0.64168 0.66759 0.68442 0.70552 0.80772 0.81237 0.83607 0.85743 0.86265 0.87568 0.88289 0.89252 0.89975 0.90634 0.96231 0.98381 0.99097 0.99965 1.01325 1.05426 1.06917 1.09777 1.12804 1.13191 1.18398 1.21686 1.22654 1.23615 1.25427 1.28185 1.30840 1.34045 1.35319 1.37521 1.38553 1.39607 1.40982 1.43088 1.43432 1.44731 1.45303 1.47259 1.50669 1.53235 1.56010 1.58033 1.61874 1.65747 1.73449 1.78979 1.92434 1.96153 2.03647 2.11281 2.14454 2.28967 2.40143 2.45409 2.52097 2.54664 2.59030 2.62219 2.65057 2.70833 2.72809 2.75433 2.79366 2.80112 2.84344 2.85885 2.89063 2.90403 2.92909 2.94842 2.97468 3.00623 3.00975 3.05786 3.06300 3.09096 3.10261 3.11200 3.13733 3.18581 3.19915 3.21689 3.23350 3.27223 3.29361 3.32297 3.34308 3.37522 3.45595 3.48901 3.49963 3.52241 3.56611 3.59089 3.61609 3.64510 3.67260 3.70611 3.73933 3.77064 3.78677 3.79698 3.83082 3.90840 3.94319 3.95550 3.98201 4.01374 4.05692 4.11608 4.13582 4.15153 4.19023 4.21705 4.28677 4.30111 4.34099 4.38042 4.44555 4.53672 4.58028 4.59822 4.62871 4.63372 4.76734 4.78666 4.83625 4.91382 4.96907 5.00970 5.09286 5.14139 5.20979 5.30314 5.32879 5.37486 5.38378 5.46176 5.54014 5.62787 5.80268 6.29723 22.82408 23.06201 23.58001 34.50575 34.51150 34.67514 42.77335 117.82173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C H H C H C H H I -0.208388 0.094033 0.110371 -0.094958 0.119378 -0.230576 0.159118 0.142941 -0.091919 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7372 0.7029 -0.0294 1.8743 -44.0413 -46.1438 -45.4704 0.2640 -0.4140 -0.3546 1.1772 -0.9253 -0.2519 0.2640 -0.4140 -0.3546 -45.9648 -0.4815 -0.9368 -15.8405 -11.7064 -1.4390 -10.5907 -0.4125 0.6095 -1.1114 -780.8559 -119.6996 -91.8386 -23.5324 -4.1898 7.9903 1.0672 -1.0357 -1.6335 -154.7747 -143.1742 -35.9455 -3.9952 1.1789 1.8019 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (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 -415.1727266 3.613E-9 7.931E-6 -0.11369,0.7455325,-0.6318424,0.4614902,-0.3407093,-0.1638705 C01 [X(C3H5I1)] -0.274869 -0.5755378 0.3700737 -0.000006808 -0.000000808 0.000010981 0.000007726 0.000004746 -0.000009490 -0.000001149 0.000006002 -0.000005798 -0.000014507 0.000000499 0.000014207 -0.000008038 -0.000001137 -0.000006735 0.000010705 -0.000018840 -0.000006318 0.000004525 0.000007119 0.000003973 0.000008376 0.000004680 -0.000006296 -0.000000831 -0.000002262 0.000005476 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:.9606,-1.2069,-.2743;1.438,-1.9809,-.8625;-.1158,-1.2516,-.1845;1.6663,-.2448,.3104;1.1626,.5269,.8815;3.1381,-.1512,.239;3.606,.0277,1.201;3.5971,-.9979,-.2588;3.7637,1.5996,-.9387; Gaussian 16 GINC-CLARA23 MY119NOKO Title AS64L-G16RevC.01 21 C1[X(C3H5I)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:.9606,-1.2069,-.2743;1.438,-1.9809,-.8625;-.1158,-1.2516,-.1845;1.6663,-.2448,.3104;1.1626,.5269,.8815;3.1381,-.1512,.239;3.606,.0277,1.201;3.5971,-.9979,-.2588;3.7637,1.5996,-.9387; Title Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 6 6 6 2 3 4 5 6 7 8 9 1.0831 1.081 1.3287 1.0842 1.4764 1.0846 1.0842 2.2008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 4 4 4 7 7 8 1 1 1 4 4 4 6 6 6 6 6 6 3 4 4 5 6 6 7 8 9 8 9 9 117.0327 121.4851 121.4822 120.0283 123.6475 116.3239 113.4327 113.2516 111.0825 110.689 102.7534 104.7847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 1 1 1 5 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 6 5 6 7 8 9 7 8 9 179.0681 -1.1471 -0.8883 178.8965 -132.7524 -5.501 112.1003 47.0397 174.2911 -68.1076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00391 0.01996 0.03073 0.04008 0.04221 0.06076 0.10464 0.10579 0.11087 0.12010 0.13791 0.14294 0.15654 0.18168 0.32742 0.34760 0.35230 0.35433 0.35643 0.36123 0.62382 Angle between quadratic step and forces= 59.77 degrees. 1 2 0.00021818 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.04671 2.04279 2.51095 2.04880 2.79008 2.04963 2.04878 4.15893 2.04261 2.12032 2.12026 2.09489 2.15806 2.03023 1.97977 1.97661 1.93875 1.93189 1.79339 1.82884 3.12533 -0.02002 -0.01550 3.12233 -2.31697 -0.09601 1.95652 0.82100 3.04195 -1.18870 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00000 0.00004 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00007 0.00006 0.00010 -0.00008 0.00006 -0.00008 -0.00008 -0.00026 0.00002 0.00000 0.00029 -0.00048 -0.00027 -0.00036 -0.00021 0.00000 -0.00009 0.00001 -0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00000 0.00004 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00007 0.00006 0.00010 -0.00008 0.00006 -0.00008 -0.00008 -0.00026 0.00002 0.00000 0.00029 -0.00048 -0.00027 -0.00036 -0.00021 0.00000 -0.00009 2.04673 2.04279 2.51094 2.04879 2.79013 2.04964 2.04878 4.15897 2.04266 2.12025 2.12027 2.09486 2.15802 2.03030 1.97983 1.97671 1.93868 1.93194 1.79330 1.82875 3.12507 -0.02000 -0.01550 3.12262 -2.31745 -0.09628 1.95615 0.82079 3.04196 -1.18879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.000413 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.233988e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 6 6 6 2 3 4 5 6 7 8 9 1.0831 1.081 1.3287 1.0842 1.4764 1.0846 1.0842 2.2008 -DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 4 4 4 7 7 8 1 1 1 4 4 4 6 6 6 6 6 6 3 4 4 5 6 6 7 8 9 8 9 9 117.0327 121.4851 121.4822 120.0283 123.6475 116.3239 113.4327 113.2516 111.0825 110.689 102.7534 104.7847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 1 1 1 5 5 1 1 1 1 4 4 4 4 4 4 4 4 4 6 6 6 6 6 5 6 5 6 7 8 9 7 8 179.0681 -1.1471 -0.8883 178.8965 -132.7524 -5.501 112.1003 47.0397 174.2911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 242 A 213 A 213 347 242 24 24 166.1687761631 9 9 9 1.00e+00 60 F 0.000000 1.083074 0.000000 1.080999 1.845499 0.000000 1.328735 2.107564 2.105784 0.000000 2.093512 3.067015 2.435922 1.084177 0.000000 2.473748 2.729701 3.460866 1.476446 2.185177 0.000000 3.270941 3.604537 4.172283 2.151728 2.514299 1.084618 0.000000 2.644879 2.447973 3.722299 2.149219 3.090652 1.084168 1.784013 0.000000 4.021878 4.270164 4.873230 3.059598 3.351025 2.200811 2.659675 2.690126 0.000000 C3H5I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 162.93657000000002 AuxInfo=1/0/N:1,4,6,9/CRV:1.3,2.3/rA:9nC3HHC3HCHHI/rB:s1;s1;s1;s4;s4;s6;s6;s6;/rC:3.0829,-.4613,-.2528;3.1431,-.306,-1.3229;3.8549,-1.0677,.1999;2.1032,.069,.4715;2.0573,-.1143,1.539;1.0388,.9227,-.0926;.8642,1.8282,.4784;1.1864,1.1538,-1.1415;-.9143,-.0882,-.0096; 17.4542259 1.5723045 1.5228700 1 -415.172726610 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in canonical form, NReq=328105569. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.51D-14 3.33D-09 XBig12= 1.29D+02 7.72D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.51D-14 3.33D-09 XBig12= 1.78D+01 9.82D-01. 27 vectors produced by pass 2 Test12= 1.51D-14 3.33D-09 XBig12= 4.47D-01 9.50D-02. 27 vectors produced by pass 3 Test12= 1.51D-14 3.33D-09 XBig12= 4.09D-03 8.67D-03. 27 vectors produced by pass 4 Test12= 1.51D-14 3.33D-09 XBig12= 1.15D-05 4.50D-04. 27 vectors produced by pass 5 Test12= 1.51D-14 3.33D-09 XBig12= 2.41D-08 2.82D-05. 4 vectors produced by pass 6 Test12= 1.51D-14 3.33D-09 XBig12= 4.84D-11 8.15D-07. 3 vectors produced by pass 7 Test12= 1.51D-14 3.33D-09 XBig12= 8.30D-14 3.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 169 with 30 vectors. Isotropic polarizability for W= 0.000000 70.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4721S 2022-10-19T15:10:53.000 -10.22938 -10.19622 -10.18348 -6.83537 -4.85965 -4.84817 -4.84796 -1.90749 -1.90394 -1.90376 -1.89391 -1.89391 -0.81997 -0.72934 -0.65358 -0.57715 -0.49653 -0.45665 -0.42064 -0.37809 -0.36918 -0.28002 -0.25838 -0.25626 -0.06050 0.00441 0.05388 0.06253 0.07698 0.10041 0.11377 0.13989 0.15463 0.16086 0.16933 0.18215 0.18582 0.19616 0.21928 0.23112 0.23415 0.25833 0.28035 0.31094 0.31190 0.34361 0.34688 0.37048 0.39806 0.41660 0.41997 0.42628 0.45386 0.48357 0.50824 0.51311 0.56223 0.57782 0.62437 0.64168 0.66759 0.68442 0.70552 0.80772 0.81237 0.83607 0.85743 0.86265 0.87568 0.88289 0.89252 0.89975 0.90634 0.96231 0.98381 0.99097 0.99965 1.01325 1.05426 1.06917 1.09777 1.12804 1.13191 1.18398 1.21686 1.22654 1.23615 1.25427 1.28185 1.30840 1.34045 1.35319 1.37521 1.38553 1.39607 1.40982 1.43088 1.43432 1.44731 1.45303 1.47259 1.50669 1.53235 1.56010 1.58033 1.61874 1.65747 1.73449 1.78979 1.92434 1.96153 2.03647 2.11281 2.14454 2.28967 2.40143 2.45409 2.52097 2.54664 2.59030 2.62219 2.65057 2.70833 2.72809 2.75433 2.79366 2.80112 2.84344 2.85885 2.89063 2.90404 2.92909 2.94842 2.97468 3.00623 3.00975 3.05786 3.06300 3.09096 3.10261 3.11200 3.13733 3.18581 3.19915 3.21689 3.23350 3.27223 3.29361 3.32297 3.34308 3.37522 3.45595 3.48901 3.49963 3.52241 3.56611 3.59089 3.61609 3.64510 3.67260 3.70611 3.73933 3.77064 3.78677 3.79698 3.83082 3.90840 3.94319 3.95550 3.98201 4.01374 4.05692 4.11608 4.13582 4.15153 4.19023 4.21705 4.28677 4.30111 4.34099 4.38042 4.44555 4.53672 4.58028 4.59822 4.62871 4.63372 4.76734 4.78666 4.83625 4.91382 4.96907 5.00970 5.09286 5.14139 5.20979 5.30314 5.32879 5.37486 5.38378 5.46176 5.54014 5.62787 5.80268 6.29723 22.82408 23.06201 23.58001 34.50575 34.51150 34.67514 42.77335 117.82173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C H H C H C H H I -0.208388 0.094033 0.110371 -0.094958 0.119378 -0.230575 0.159118 0.142941 -0.091920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 9 C C C I -0.003984 0.024420 0.071483 -0.091920 -0.00000 101.918 -1.839 55.490 -4.551 0.688 55.078 155.444 2.193 90.332 -10.995 2.941 89.038 -7.4720 -0.0008 -0.0006 -0.0005 4.3088 13.0320 107.5171 228.6986 378.7724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 107.5159 228.6985 378.7723 489.1330 691.3930 839.7588 953.0244 961.2284 1022.2788 1073.2928 1175.8266 1218.4825 1331.6538 1448.9507 1486.9952 1696.0706 3106.8928 3139.2310 3151.8936 3177.1135 3227.7077 3.2267 2.5985 2.4041 2.2591 1.6690 1.3413 1.9368 1.3332 1.1128 1.2832 1.1924 1.5759 1.2583 1.1490 1.1618 4.2991 1.0561 1.0587 1.0933 1.1094 1.1156 0.0220 0.0801 0.2032 0.3184 0.4701 0.5573 1.0365 0.7258 0.6852 0.8709 0.9713 1.3785 1.3147 1.4212 1.5136 7.2864 6.0065 6.1472 6.3993 6.5982 6.8475 0.1386 4.7352 0.2557 11.8093 34.7001 3.0303 7.4419 44.1316 7.9602 3.9200 55.0960 3.9755 0.6807 4.5956 6.1499 2.9410 4.5578 5.7208 2.3622 1.6098 8.5512 0.29 0.16 0.05 0.49 0.39 0.10 0.30 0.22 0.10 0.04 -0.15 -0.05 -0.14 -0.35 -0.09 0.05 -0.16 -0.10 0.11 -0.12 -0.14 0.06 -0.22 -0.11 -0.04 0.02 0.01 0.10 -0.03 -0.05 -0.24 -0.36 -0.12 0.28 0.17 -0.10 0.25 0.11 0.07 0.58 0.43 0.14 0.09 -0.07 0.10 0.03 -0.07 0.08 0.04 -0.08 0.09 -0.05 -0.00 -0.01 0.13 -0.12 0.05 0.51 -0.15 0.07 -0.15 -0.27 0.32 0.05 0.06 -0.16 -0.11 -0.06 -0.18 0.08 0.22 0.01 0.02 0.02 0.30 -0.06 0.50 0.06 -0.03 -0.01 0.00 -0.06 0.03 -0.03 -0.09 0.45 0.03 -0.18 -0.34 -0.32 0.04 0.01 0.13 -0.15 -0.25 0.07 0.25 0.12 -0.06 0.15 0.25 -0.30 0.33 -0.21 -0.12 -0.02 -0.01 0.00 -0.02 0.04 0.01 -0.32 -0.30 -0.05 0.38 0.59 0.08 -0.12 -0.13 -0.02 0.05 0.25 0.05 0.13 0.08 -0.04 0.23 -0.03 0.17 0.19 0.25 0.01 -0.00 -0.01 0.00 -0.02 0.01 0.03 -0.19 0.14 0.04 -0.02 -0.14 -0.18 0.03 0.05 0.03 -0.20 0.06 0.02 0.04 -0.10 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1.889 3 0.749 1.515 1.044 4 0.845 1.274 0.686 0.252969e-18 -18.596933 -42.821021 0.614982e+14 13.788862 31.750028 0.220275e-31 -31.657034 -72.893016 1 0.190594e+01 0.280109 0.644974 2 0.861702e+00 -0.064643 -0.148845 3 0.477755e+00 -0.320795 -0.738657 4 0.339235e+00 -0.469499 -1.081062 0.535502e+01 0.728761 1.678034 1 0.247043e+01 0.392773 0.904392 2 0.149626e+01 0.175007 0.402968 3 0.119156e+01 0.076115 0.175260 4 0.110422e+01 0.043055 0.099138 0.100000e+01 0.000000 0.000000 0.855428e+08 7.932183 18.264527 0.134251e+06 5.127918 11.807467 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7373 0.7029 -0.0294 1.8743 -44.0413 -46.1438 -45.4704 0.2640 -0.4140 -0.3546 1.1771 -0.9253 -0.2519 0.2640 -0.4140 -0.3546 -45.9649 -0.4815 -0.9368 -15.8405 -11.7064 -1.4389 -10.5907 -0.4125 0.6095 -1.1114 -780.8561 -119.6996 -91.8386 -23.5324 -4.1897 7.9903 1.0672 -1.0357 -1.6335 -154.7747 -143.1743 -35.9455 -3.9952 1.1789 1.8019 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