Gaussian 16 24-Oct-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 19 19 110 (5D, 7F) def2SVP 5 D2D[O(C),2SGD(C2),X(H8)] RB3LYP def2SVP SP # b3lyp/def2svp 60.0535 0 1 AuxInfo=1/0/N:1,2,8,9,7/E:(1,2,3,4)/rA:13CCHHHHCCCHHHH/rB:s1;s1;s1;s2;s2;s1s2;s7;s7s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;; /home/william/g16/g16 Output=/home/william/Working/CHE233_sym/D2d/spiropentane.log # b3lyp/def2svp 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 40 19 28 28 A1 A2 B1 B2 37 19 27 27 A1 A2 B1 B2 181 115 168.7183186328 3 4.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,8,9,7/E:(1,2,3,4)/rA:13CCHHHHCCCHHHH/rB:s1;s1;s1;s2;s2;s1s2;s7;s7s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;; 0.000000 1.501098 0.000000 1.104128 2.254646 0.000000 1.104128 2.254646 1.827732 0.000000 2.254646 1.104128 2.574337 3.157185 0.000000 2.254646 1.104128 3.157185 2.574337 1.827732 0.000000 1.501065 1.501065 2.254619 2.254619 2.254619 2.254619 0.000000 2.808227 2.808227 3.185896 3.590758 3.185896 3.590758 1.501065 0.000000 2.808227 2.808227 3.590758 3.185896 3.590758 3.185896 1.501065 1.501098 0.000000 3.185896 3.590758 3.262532 3.917820 3.917820 4.478226 2.254619 1.104128 2.254646 0.000000 3.590758 3.185896 3.917820 4.478226 3.262532 3.917820 2.254619 1.104128 2.254646 1.827732 0.000000 3.590758 3.185896 4.478226 3.917820 3.917820 3.262532 2.254619 2.254646 1.104128 3.157185 2.574337 0.000000 3.185896 3.590758 3.917820 3.262532 4.478226 3.917820 2.254619 2.254646 1.104128 2.574337 3.157185 1.827732 0.000000 C5H8 D2D 8 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1,2,8,9,7/E:(1,2,3,4)/rA:13CCHHHHCCCHHHH/rB:s1;s1;s1;s2;s2;s1s2;s7;s7s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;; 10.7228158 4.0245994 4.0245994 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (E)|(E)|(B2)|(A1)|(A1)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B1)|(A2)|(B2)|(E)|(E) (E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(E)|(E)|(B1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(B2)|(E)|(E)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A2) 11 -195.131828927 PT3613.500S 2022-10-24T10:54:22.000 1-A1. -10.19934 -10.19149 -10.19142 -10.19135 -10.19135 -0.86905 -0.79243 -0.58983 -0.58983 -0.53608 -0.48742 -0.46225 -0.46225 -0.36123 -0.36043 -0.34990 -0.28489 -0.28319 -0.28319 0.07532 0.07532 0.07693 0.08654 0.11376 0.11376 0.16738 0.18104 0.18104 0.18613 0.19286 0.27086 0.27086 0.30429 0.37819 0.40701 0.44434 0.44434 0.46554 0.51025 0.53509 0.57146 0.57146 0.58245 0.60025 0.60025 0.64367 0.65623 0.66223 0.66223 0.66436 0.66536 0.69478 0.69478 0.71249 0.71333 0.71333 0.90062 0.93238 0.93238 0.93925 1.00324 1.30496 1.31719 1.45110 1.45330 1.45330 1.52507 1.54765 1.54765 1.56092 1.65927 1.66440 1.69595 1.69595 1.75950 1.78534 1.78739 1.78739 1.78952 1.81757 1.81757 1.82158 2.03257 2.03257 2.04096 2.05380 2.05482 2.08375 2.08375 2.23390 2.24104 2.32422 2.32853 2.32853 2.34671 2.40538 2.54470 2.65636 2.65636 2.67363 2.70434 2.70434 2.73381 2.85869 2.89495 2.89495 3.05264 3.05264 3.10242 3.11676 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C H H H H C C C H H H H 0.009881 0.009881 0.024512 0.024512 0.024512 0.024512 -0.235618 0.009881 0.009881 0.024512 0.024512 0.024512 0.024512 -0.00000 -0.0000 0.0000 -0.0000 0.0000 -31.0636 -31.0636 -32.4781 -0.0000 -0.0000 -0.0000 0.4715 0.4715 -0.9430 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3055 0.0000 0.0000 -0.3055 0.0000 -113.7525 -113.7525 -357.7134 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -33.9199 -70.3784 -70.3784 -0.0000 0.0000 -0.0000 (E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(E)|(E)|(A1)|(A2)|(E)|(E)|(B2)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(A1)|(E)|(E)|(B1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(A2)|(B1)|(E)|(E)|(B2)|(E)|(E)|(B2)|(E)|(E)|(A1)|(A2)|(A2)|(B1)|(A1)|(E)|(E)|(B2)|(E)|(E)|(B1)|(B2)|(A1)|(E)|(E)|(B1)|(A1)|(E)|(E)|(A2)|(E)|(E)|(B2)|(E)|(E)|(B2)|(A1)|(A2)|(E)|(E)|(A1)|(B1)|(B2)|(E)|(E)|(B2)|(A2)|(B1)|(E)|(E)|(A1)|(E)|(E)|(B2)|(A1)|(E)|(E)|(E)|(E)|(B1)|(A2) (A1)|(B2)|(A1)|(E)|(E)|(A1)|(B2)|(E)|(E)|(A1)|(B2)|(E)|(E)|(B1)|(A1)|(A2)|(B2)|(E)|(E) GINC-CAMPUS-029-185 WILLIAM 2022-10-24T00:00:00.000 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A1 HF=-195.1318289 RMSD=1.650e-09 Dipole=0.,0.,0. Quadrupole=0.3505428,0.3505428,-0.7010856,0.,0.,0. PG=D02D [O(C1),2SGD(C2),X(H8)] 0 -0.75054923 0. -1.29995092 0 0.75054923 0. -1.29995092 0 -1.28716828 -0.91386616 -1.60976758 0 -1.28716828 0.91386616 -1.60976758 0 1.28716828 -0.91386616 -1.60976758 0 1.28716828 0.91386616 -1.60976758 0 0. 0. 0. 0 0. -0.75054923 1.29995092 0 0. 0.75054923 1.29995092 0 -0.91386616 -1.28716828 1.60976758 0 0.91386616 -1.28716828 1.60976758 0 0.91386616 1.28716828 1.60976758 0 -0.91386616 1.28716828 1.60976758