Gaussian 16 GINC-EXP-1-29 CROIX diene product AS64L-G16RevC.01 RB3LYP def2SVP FOpt #opt freq=noraman B3LYP/def2SVP empiricaldispersion=gd3 scrf=(smd,solvent=dichloromethane) int=ultrafine g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/croix/job_2005116/Gau-72322.inp" -scrdir="/scratch/croix/job_2005116/" PT6889S 2021-04-12T12:47:35.000+02:00 0 1-A -768.0181267 3.184E-9 2.519E-6 -1.3496505,10.6455933,-9.2959428,-11.9172842,4.7945817,-5.6634566 C01 [X(C16H14O2)] 1.6757452 -2.4270632 1.0105376 224.16999999999996 AuxInfo=1/0/N:25,21,23,1,6,19,20,2,5,15,30,11,18,3,4,13,14,29/E:(2,3)(6,7)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3HHHHC3HC3OCHHC3C3C3C3HC3HC3HHHOCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s4;s13;s14;s15;s15;s11;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s13;s15s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-29 CROIX diene product AS64L-G16RevC.01 RB3LYP def2SVP Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 1/10=4,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,124=31,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 diene product Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/croix/job_2005116/Gau-72323.chk" PT3757.800S 2021-04-12T12:59:00.000+02:00 480.233 29.092 306.414 -5.180 22.116 133.191 526.844 34.939 353.286 -4.535 29.898 162.022 0 1-A -768.0181267 1.65E-9 2.524E-6 0.259486 0.2739854 -767.7441413 -767.7431972 -767.8018441 -1.3496528,10.6455987,-9.2959459,-11.9172777,4.7945801,-5.663457 C01 [X(C16H14O2)] 1.6757442 -2.4270626 1.0105373 1.0514543 -0.2394549 0.1561201 -0.4305224 0.1376124 -0.1311821 0.1630028 -0.1069119 -0.0851286 -0.3800915 0.0066758 0.0076401 -0.5854546 -0.0807118 -0.0732872 0.1732157 -0.0032844 -0.1364524 1.3887656 0.0947486 0.100253 0.6186831 0.3012848 -0.057261 0.1208976 -0.1275786 0.054737 -0.7872971 -0.1947964 0.0233178 1.9096442 -1.5134807 0.6167136 -0.7064597 0.4828208 -0.3647279 -0.3053079 0.594032 -0.2234797 -0.6038636 0.8192497 -0.3318279 0.188114 -0.2401833 -0.0056538 -0.3756202 0.034709 -0.0172684 0.7842917 -0.6656914 0.2119907 -0.271808 0.1424235 -0.2873608 0.0850211 0.0395635 -0.0162732 0.0203117 -0.1202451 0.0851888 0.0309456 0.088273 0.1110222 -0.0005432 0.0785038 -0.0496593 0.0326578 0.0704501 0.0224429 -0.0460384 0.0219428 0.1225078 -0.0375088 0.0175475 -0.0121155 0.0803614 0.09788 0.0144593 -0.0370935 0.0000121 0.131148 -0.0941491 -0.106509 0.0154655 -0.1027744 0.0165121 0.0370843 0.0238214 0.0363239 0.1469378 -1.4202026 0.0226025 -0.1021138 -0.7091391 -0.0442795 -0.0594991 0.2132279 0.0162043 -0.2570057 -0.0159489 -0.0056078 0.0085028 -0.0022219 -0.0252094 0.0072982 -0.1609268 -0.0053896 0.1413173 1.7981173 -0.5715342 0.262054 -2.3625343 3.1591836 -1.2524718 1.1299875 -1.1830883 0.716936 -2.322733 1.3161544 -0.5887005 1.1357481 -1.6633424 0.4875999 -0.8051707 0.7273299 -0.5478582 0.2565497 0.0330229 -0.0430374 -0.7779339 1.2472504 -0.2342273 0.2399527 -0.1843838 0.4213471 0.0541387 -0.0113609 0.0503811 0.1832953 -0.1393161 0.0379424 0.0830509 -0.081727 -0.0635366 0.0067062 0.0646801 -0.0663202 0.0548166 0.0149118 0.0120578 -0.100151 0.0447109 0.0130604 1.7481576 -0.1129068 0.1095781 -0.3855109 -0.0531872 -0.0183957 0.0431139 0.0039898 0.0280188 -0.724422 0.0142704 -0.0368551 -0.2080057 0.0618227 0.0578407 -0.1058144 0.0823635 -0.1486112 -0.5234357 0.0154685 0.0037654 0.4454706 -0.0716495 0.0895812 0.1059872 0.0499803 -0.1139524 0.2727437 -0.0187826 0.0398969 -0.0426977 0.075218 0.0826581 0.156042 0.0893263 -0.0900097 0.0805308 0.0887477 0.0242322 0.0598088 -0.0668053 -0.0705413 -0.0100786 -0.0742652 0.1066558 0.2102861 0.0297343 0.0296613 -0.1118206 0.0892376 0.0985771 -0.02372 0.1069237 -0.1038566 0.0394636 -0.0804607 -0.0628006 -0.0604881 0.0231306 -0.0601492 -0.088784 -0.0725803 0.1003546 -0.4484044 -0.024282 -0.0162394 0.0994299 -0.1840706 0.006019 0.0030294 -0.0167152 -0.1698439 -0.0320165 -0.0920406 -0.0570742 -0.1258529 -0.0059645 -0.0740666 -0.0846758 -0.0658626 0.1013123 0.0360769 0.0664056 0.0165431 0.1175442 -0.0710229 -0.0763945 0.0409731 -0.0825614 0.1052695 -0.1370841 0.0450095 -0.0195864 0.0590258 0.0890224 -0.0172127 -0.0402673 -0.0143108 0.1384497 -0.0148174 -0.6896862 0.2444021 1.1883263 -2.3776877 0.9422671 -0.3370703 0.6591045 -0.5684706 0.5534948 -0.4805481 0.2349257 -0.392235 0.9876146 -0.3679741 0.1958301 -0.3786342 0.573953 0.0773545 -0.0478995 -0.0154799 0.0211144 -0.0643208 0.0243236 -0.0627295 -0.0247835 0.053272 -0.0392784 0.1139938 0.0002645 0.0905251 -0.0433959 -0.0095545 -0.0304041 0.110531 -0.1238309 478.75958|-22.2025113|304.7218049|31.4687828|-26.0023029|136.3571901 224.16999999999996 AuxInfo=1/0/N:25,21,23,1,6,19,20,2,5,15,30,11,18,3,4,13,14,29/E:(2,3)(6,7)(10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3/rA:32C3C3C3C3C3C3HHHHC3HC3OCHHC3C3C3C3HC3HC3HHHOCHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s3;s11;s4;s13;s14;s15;s15;s11;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s13;s15s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;