Gaussian 16 GINC-SGE54 SINDYJUL Title CardRequired ES64L-G16RevC.01 15-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 30 30 C1[X(C6H6)] C1[X(C6H6)] RM062X 6-311G(d) FTS #p m062x 6-311g(d) opt=(calcfc,ts,noeigentest) freq guess=read 72.0642 0 1 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/TS_Reac_Iso_184_C47_2/TS_Reac_Iso_184_C47_2.log chk=TS_Iso_184 nproc=24 mem=50gb #p m062x 6-311g(d) opt=(calcfc,ts,noeigentest) freq guess=read 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=2,74=-55,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 4 6 7 8 9 10 11 12 1.497 1.522 1.5087 1.0803 1.6188 1.4999 1.6847 1.0744 1.6748 1.085 1.4898 1.0907 1.0909 1.0923 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 2 2 3 4 1 1 1 2 2 4 4 6 1 3 2 3 7 7 7 10 10 11 1 1 1 1 2 3 3 3 3 3 3 3 4 4 7 7 9 9 9 9 9 9 4 5 5 5 7 6 7 4 6 6 7 7 8 8 9 9 10 11 12 11 12 12 104.0827 132.738 121.7077 121.9992 95.189 138.5846 87.4783 91.655 139.2822 128.8226 73.0734 133.85 145.9959 128.7492 142.0376 129.7926 109.8656 109.0522 112.2042 108.057 108.2351 109.3367 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 4 5 5 5 2 5 1 2 6 7 1 4 6 2 2 2 3 3 3 1 1 1 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 2 2 3 3 4 4 7 4 4 4 7 7 7 9 9 9 9 9 9 7 7 6 7 8 8 9 8 8 8 9 9 9 10 11 12 10 11 12 0.3416 -166.986 -2.6467 174.0533 -166.002 3.0456 169.9505 -174.8385 9.9589 -123.2442 174.7092 119.7309 -8.3175 101.8269 -16.4318 -137.7191 -165.7325 76.0088 -45.2785 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 0.10000e-02 0.10000e-05 F 132 A 126 A 222 132 200.7599671007 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.12D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Berny optimization. saddle point Step number 37 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08561 0.00060 0.00597 0.01762 0.02437 0.02877 0.04305 0.05368 0.05706 0.05818 0.06534 0.08702 0.09914 0.10590 0.12257 0.14297 0.15496 0.16946 0.18018 0.23017 0.25312 0.28872 0.30939 0.34556 0.34689 0.35545 0.36493 0.37588 0.38837 0.45236 6.065006136e-11 -2.03940886e-08 Linear search 1 2 0.00008929 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.67900 2.96461 2.86509 2.05303 3.18637 2.56359 2.97758 2.04466 2.77256 2.08488 2.77376 2.06652 2.05973 2.05679 1.86060 2.14721 2.07308 2.21540 1.81172 2.09305 1.60428 1.61052 2.10988 2.37511 1.61394 2.27455 1.97095 1.90267 2.60321 2.38803 1.93047 1.88463 1.93971 1.89244 1.90808 1.90768 0.21422 -2.58426 0.16565 2.60951 -2.67172 0.10924 -2.66628 2.55758 0.08893 -2.84557 2.71010 1.70310 -1.25033 -1.54745 2.66756 0.57540 1.31487 -0.75331 -2.84547 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00007 0.00000 -0.00012 -0.00010 0.00002 0.00000 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00012 -0.00007 0.00004 0.00009 -0.00006 0.00004 -0.00010 0.00015 -0.00006 -0.00010 -0.00009 -0.00004 0.00010 -0.00003 -0.00008 -0.00006 0.00015 0.00001 -0.00003 0.00002 -0.00020 0.00004 0.00021 0.00009 0.00009 -0.00014 0.00021 -0.00010 -0.00017 -0.00012 -0.00018 -0.00019 -0.00018 -0.00003 0.00005 -0.00003 0.00008 0.00016 0.00008 0.00002 0.00006 0.00007 0.00000 -0.00012 -0.00010 0.00002 0.00000 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00012 -0.00007 0.00004 0.00009 -0.00006 0.00004 -0.00010 0.00015 -0.00006 -0.00010 -0.00009 -0.00004 0.00010 -0.00003 -0.00008 -0.00006 0.00015 0.00001 -0.00003 0.00002 -0.00020 0.00004 0.00021 0.00009 0.00009 -0.00014 0.00021 -0.00010 -0.00017 -0.00012 -0.00018 -0.00019 -0.00018 -0.00003 0.00005 -0.00003 0.00008 0.00016 0.00008 2.67902 2.96467 2.86517 2.05303 3.18625 2.56349 2.97760 2.04466 2.77265 2.08489 2.77375 2.06653 2.05972 2.05680 1.86057 2.14724 2.07296 2.21532 1.81175 2.09314 1.60422 1.61057 2.10977 2.37526 1.61388 2.27445 1.97086 1.90263 2.60331 2.38801 1.93038 1.88456 1.93986 1.89245 1.90805 1.90770 0.21402 -2.58422 0.16585 2.60960 -2.67163 0.10910 -2.66607 2.55748 0.08877 -2.84569 2.70992 1.70292 -1.25051 -1.54748 2.66761 0.57536 1.31495 -0.75314 -2.84539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000289 0.000089 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.016673e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 4 6 7 8 9 10 11 12 1.4177 1.5688 1.5161 1.0864 1.6862 1.3566 1.5757 1.082 1.4672 1.1033 1.4678 1.0936 1.09 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 1 1 1 2 2 4 4 6 1 3 2 3 7 7 7 10 10 11 1 1 1 1 2 3 3 3 3 3 3 3 4 4 7 7 9 9 9 9 9 9 4 5 5 5 7 6 7 4 6 6 7 7 8 8 9 9 10 11 12 11 12 12 106.6043 123.0262 118.7785 126.933 103.8037 119.9229 91.9184 92.2762 120.8871 136.0841 92.4718 130.3221 112.9273 109.0151 149.1531 136.8243 110.6077 107.9812 111.1374 108.4289 109.3251 109.3018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 5 2 5 1 2 6 7 1 4 6 2 2 2 3 3 1 1 1 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 2 2 3 3 4 4 7 4 4 4 7 7 7 9 9 9 9 9 7 7 6 7 8 8 9 8 8 8 9 9 9 10 11 12 10 11 12.2737 -148.0672 9.4908 149.514 -153.0781 6.2588 -152.7667 146.5383 5.0955 -163.0391 155.2772 97.5805 -71.6386 -88.6624 152.8399 32.9678 75.3365 -43.1612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.496998 0.000000 1.521995 1.618834 0.000000 1.508687 2.369857 1.684659 0.000000 1.080322 2.367101 2.282969 2.273894 0.000000 2.433816 2.532092 1.074406 2.502370 2.903255 0.000000 2.212909 1.499937 1.674751 2.000000 3.281414 2.540126 0.000000 2.483379 3.445609 2.510631 1.084957 2.996863 3.040829 2.879126 0.000000 3.694407 2.827158 2.866692 3.210555 4.755854 3.395519 1.489784 3.814490 0.000000 4.245771 3.398744 3.723596 3.701803 5.325672 4.388930 2.124497 4.251483 1.090723 0.000000 4.196281 3.043187 3.254336 4.017181 5.205464 3.614965 2.114349 4.718996 1.090876 1.765588 0.000000 4.159451 3.573917 3.113588 3.359338 5.174217 3.400265 2.154645 3.681968 1.092297 1.768729 1.781072 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 8.7546775 3.3899250 2.9622013 -10.62166 -10.61703 -10.59901 -10.59071 -10.55974 -10.54208 -1.05604 -0.86511 -0.76888 -0.70937 -0.67804 -0.58590 -0.56778 -0.50966 -0.50585 -0.46823 -0.44171 -0.40260 -0.35613 -0.29515 -0.24519 0.01867 0.05762 0.07679 0.08940 0.10627 0.11744 0.12700 0.14923 0.15515 0.16632 0.20649 0.20963 0.27071 0.28292 0.29756 0.33996 0.35188 0.35690 0.40090 0.43896 0.46083 0.48154 0.48406 0.50566 0.54315 0.56110 0.56655 0.57833 0.59681 0.60191 0.61154 0.62103 0.63354 0.64406 0.66734 0.68747 0.72607 0.73530 0.81972 0.83764 0.91942 0.93347 0.93959 0.95282 1.02476 1.13229 1.21952 1.27509 1.28305 1.36124 1.42977 1.46266 1.52579 1.54715 1.55416 1.58926 1.62053 1.64586 1.67448 1.68709 1.72931 1.75216 1.78997 1.82293 1.89197 1.90048 1.91069 1.93472 1.96613 2.02717 2.08338 2.15137 2.18915 2.23699 2.29519 2.39107 2.46957 2.49476 2.50034 2.66887 2.70105 2.73176 2.77406 2.78764 2.85035 3.04691 3.07616 3.08917 3.14062 3.18558 3.19510 3.22111 3.36850 3.51917 3.59764 3.71413 3.80763 3.86996 4.15363 23.51570 23.58766 23.71703 23.75290 23.83456 23.90656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.176996 -0.109023 -0.350691 -0.237935 0.245341 0.245111 0.113410 0.234903 -0.740406 0.267681 0.258389 0.250218 0.00000 0.3758 3.0467 1.7618 3.5395 -29.1575 -41.3531 -36.4465 -1.4613 -0.7863 0.0565 6.4949 -5.7008 -0.7941 -1.4613 -0.7863 0.0565 1.4765 22.5872 7.8174 1.2523 0.8744 -0.5882 2.0190 0.5876 1.7716 0.1031 -382.8856 -178.4060 -87.0788 3.0189 -1.7367 -12.3392 -2.2804 -6.8015 1.1009 -95.2845 -85.5066 -47.5335 -0.7843 2.3450 0.5745 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 0.000000 1.417667 0.000000 1.568803 1.686155 0.000000 1.516143 2.353060 1.575668 0.000000 1.086417 2.206569 2.298369 2.336341 0.000000 2.307665 2.426299 1.081990 2.471770 2.636245 0.000000 2.183542 1.356592 1.467177 2.198805 3.169722 2.319000 0.000000 2.195256 3.296551 2.198346 1.103270 2.604956 2.731409 3.186708 0.000000 3.610605 2.722844 2.729109 3.269982 4.628008 3.413223 1.467808 4.202160 0.000000 4.273593 3.256221 3.174461 4.076065 5.191311 3.555049 2.116655 4.924827 1.093556 0.000000 3.960040 3.414188 2.970776 3.185073 4.995594 3.653876 2.080923 3.956202 1.089962 1.771295 0.000000 4.077011 3.078973 3.546025 3.852419 5.114755 4.335872 2.119264 4.873410 1.088407 1.779960 1.776770 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 9.3192274 3.4906043 3.0274500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3542 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993453. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 7.99D-02 9.93D-02. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 8.57D-03 3.64D-02. 33 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 2.29D-04 3.18D-03. 33 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 3.06D-06 2.78D-04. 33 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 1.91D-08 2.21D-05. 33 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 7.83D-11 1.61D-06. 26 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 2.73D-13 7.36D-08. 5 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 9.62D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 229 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 96.265 -14.824 92.675 0.095 -1.919 69.688 1.47840883e-01 1.19868348e+00 6.93149491e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 6 1 1 6 1 6 1 1 1 0.023553100 0.011464139 -0.005204020 0.003422839 0.013222743 -0.002705805 0.035880152 0.038869593 -0.036941260 0.074424506 -0.096026741 0.016610868 -0.000359481 -0.009748655 0.003063763 -0.004356952 -0.005818090 0.001793009 -0.112254748 0.052737913 0.013179751 -0.010311384 -0.001615600 0.007282333 -0.006619859 0.000173380 0.002174963 -0.001586683 -0.000277519 -0.000434246 0.000345019 -0.001592481 0.001469959 -0.002136510 -0.001388682 -0.000289313 0.112254748 0.031643647 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) Closed 1 0 1 -231.918681530676 -231.918812211910 -0.000130681234 -231.918818679390 -0.000006467480 -231.918829228784 -0.000010549394 -231.918829159177 0.000000069607 -231.918829364089 -0.000000204912 -231.918829366291 -0.000000002202 -231.918829367904 -0.000000001613 -231.918829368095 -0.000000000191 -231.918829368179 -0.000000000083 -231.918829368203 -0.000000000025 -231.918829368208 -0.000000000004 -231.918829368208 -0.000000000001 -231.918829368 13 2.310476352093e+02 -9.473068581293e+02 2.791102611579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834579 LenY= 6678816714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT4187S 2024-04-15T22:19:29.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 C C C C C C 0.068344 -0.109023 -0.105581 -0.003032 0.113410 0.035882 0.00000 -10.62096 -10.61616 -10.59598 -10.57263 -10.56742 -10.52313 -1.09204 -0.88450 -0.80113 -0.73255 -0.67129 -0.59248 -0.55761 -0.52074 -0.50231 -0.48903 -0.44332 -0.42906 -0.37892 -0.31066 -0.23295 -0.03128 0.06239 0.07765 0.08809 0.12251 0.13380 0.14307 0.14711 0.15691 0.20089 0.22229 0.23007 0.28327 0.30966 0.31959 0.33852 0.36150 0.37765 0.41590 0.43364 0.44518 0.46992 0.48564 0.50851 0.51907 0.56235 0.56613 0.58524 0.59120 0.60750 0.61279 0.62059 0.62941 0.65202 0.67019 0.69816 0.71746 0.78107 0.78419 0.83397 0.88368 0.91439 0.94112 1.00603 1.04877 1.09764 1.19717 1.25380 1.33078 1.39605 1.41896 1.51091 1.53362 1.54210 1.60655 1.62557 1.63135 1.66159 1.70557 1.73859 1.77827 1.79299 1.82585 1.84141 1.86553 1.91268 1.94114 1.97613 2.03907 2.08134 2.13096 2.18848 2.23574 2.31355 2.34772 2.42691 2.48614 2.49710 2.55419 2.62772 2.71191 2.77776 2.79428 2.82256 2.92373 3.00767 3.04629 3.17269 3.18481 3.20135 3.22585 3.24095 3.32409 3.57810 3.60532 3.78700 3.87907 4.05905 4.14814 23.51854 23.66528 23.76713 23.78429 23.94940 24.25222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.191726 -0.024567 -0.296996 -0.367326 0.237779 0.248395 0.166006 0.181801 -0.758875 0.259748 0.279656 0.266106 0.00000 4.42410231e-01 -1.23167050e-01 8.98373927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1245 -0.3131 2.2834 2.5645 -29.0428 -41.6444 -37.1288 1.5695 -2.0066 2.5680 6.8959 -5.7057 -1.1902 1.5695 -2.0066 2.5680 5.3559 5.1543 8.1680 2.3807 -1.3464 1.3967 3.2474 -2.9714 2.2492 -1.2041 -384.5569 -178.4021 -87.2760 7.5019 -4.0725 4.2964 7.1488 -7.6290 6.0999 -92.4772 -82.4081 -47.1910 1.2341 -2.3641 0.6713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -231.9188294 5.314E-9 1.038E-5 5.3542156,-5.0497467,-0.3044688,-0.8794748,-0.8574703,-1.0608298 C01 [X(C6H6)] 0.2721928 -0.7506225 0.616806 -0.000008662 0.000008307 -0.000026077 0.000020729 -0.000008405 0.000026416 -0.000004387 -0.000010241 0.000013463 0.000011250 0.000019749 0.000000167 0.000000590 0.000001081 0.000005286 0.000004397 -0.000003078 0.000000641 -0.000018173 -0.000006996 -0.000008410 -0.000004653 -0.000003653 -0.000002981 -0.000001074 0.000011657 -0.000011159 -0.000004658 -0.000002155 0.000002559 -0.000005996 -0.000000974 -0.000001997 0.000010637 -0.000005291 0.000002092 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; Gaussian 16 GINC-SGE54 SINDYJUL Title Card Required ES64L-G16RevC.01 30 C1[X(C6H6)] RM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "TS_Reac_Iso_184_C47_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 4 6 7 8 9 10 11 12 1.4177 1.5688 1.5161 1.0864 1.6862 1.3566 1.5757 1.082 1.4672 1.1033 1.4678 1.0936 1.09 1.0884 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 2 2 3 4 1 1 1 2 2 4 4 6 1 3 2 3 7 7 7 10 10 11 1 1 1 1 2 3 3 3 3 3 3 3 4 4 7 7 9 9 9 9 9 9 4 5 5 5 7 6 7 4 6 6 7 7 8 8 9 9 10 11 12 11 12 12 106.6043 123.0262 118.7785 126.933 103.8037 119.9229 91.9184 92.2762 120.8871 136.0841 92.4718 130.3221 112.9273 109.0151 149.1531 136.8243 110.6077 107.9812 111.1374 108.4289 109.3251 109.3018 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 4 5 5 5 2 5 1 2 6 7 1 4 6 2 2 2 3 3 3 1 1 1 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 7 2 2 3 3 4 4 7 4 4 4 7 7 7 9 9 9 9 9 9 7 7 6 7 8 8 9 8 8 8 9 9 9 10 11 12 10 11 12 12.2737 -148.0672 9.4908 149.514 -153.0781 6.2588 -152.7667 146.5383 5.0955 -163.0391 155.2772 97.5805 -71.6386 -88.6624 152.8399 32.9678 75.3365 -43.1612 -163.0334 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. saddle point 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. -0.09552 0.00093 0.00471 0.01688 0.02532 0.02952 0.04761 0.05243 0.05628 0.05699 0.06103 0.07872 0.08402 0.10993 0.12695 0.13058 0.14769 0.15566 0.16388 0.22793 0.25574 0.31727 0.32372 0.33656 0.34792 0.35253 0.36091 0.36231 0.36754 0.44571 A11 D4 D10 A5 D8 1 -0.44634 0.32539 0.28269 -0.25754 0.24038 A12 R7 D1 D2 D12 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00019985 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.67900 2.96461 2.86509 2.05303 3.18637 2.56359 2.97758 2.04466 2.77256 2.08488 2.77376 2.06652 2.05973 2.05679 1.86060 2.14721 2.07308 2.21540 1.81172 2.09305 1.60428 1.61052 2.10988 2.37511 1.61394 2.27455 1.97095 1.90267 2.60321 2.38803 1.93047 1.88463 1.93971 1.89244 1.90808 1.90768 0.21422 -2.58426 0.16565 2.60951 -2.67172 0.10924 -2.66628 2.55758 0.08893 -2.84557 2.71010 1.70310 -1.25033 -1.54745 2.66756 0.57540 1.31487 -0.75331 -2.84547 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00005 0.00000 -0.00008 -0.00006 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00007 -0.00006 0.00002 0.00007 -0.00005 0.00003 -0.00008 0.00010 -0.00005 -0.00006 -0.00007 -0.00004 0.00009 -0.00006 -0.00005 -0.00009 0.00013 0.00000 -0.00001 0.00002 -0.00017 0.00001 0.00015 0.00008 0.00009 -0.00007 0.00010 -0.00007 -0.00012 -0.00009 -0.00010 -0.00010 -0.00010 -0.00044 -0.00036 -0.00040 -0.00044 -0.00036 -0.00040 0.00001 0.00007 0.00005 0.00000 -0.00008 -0.00006 0.00002 0.00000 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00007 -0.00006 0.00002 0.00007 -0.00005 0.00003 -0.00008 0.00010 -0.00005 -0.00006 -0.00007 -0.00004 0.00009 -0.00006 -0.00005 -0.00009 0.00013 0.00000 -0.00001 0.00002 -0.00017 0.00001 0.00015 0.00008 0.00009 -0.00007 0.00010 -0.00007 -0.00012 -0.00009 -0.00010 -0.00010 -0.00010 -0.00044 -0.00036 -0.00040 -0.00044 -0.00036 -0.00040 2.67902 2.96468 2.86515 2.05303 3.18629 2.56352 2.97760 2.04466 2.77261 2.08488 2.77375 2.06653 2.05972 2.05679 1.86058 2.14723 2.07300 2.21534 1.81173 2.09312 1.60423 1.61056 2.10980 2.37522 1.61389 2.27449 1.97089 1.90263 2.60330 2.38798 1.93042 1.88454 1.93984 1.89244 1.90807 1.90769 0.21405 -2.58426 0.16580 2.60959 -2.67163 0.10916 -2.66618 2.55750 0.08881 -2.84565 2.71000 1.70300 -1.25043 -1.54789 2.66720 0.57500 1.31443 -0.75366 -2.84587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000641 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.737843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 3 3 3 4 7 9 9 9 2 3 4 5 3 7 4 6 7 8 9 10 11 12 1.4177 1.5688 1.5161 1.0864 1.6862 1.3566 1.5757 1.082 1.4672 1.1033 1.4678 1.0936 1.09 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 1 1 1 2 2 4 4 6 1 3 2 3 7 7 7 10 10 11 1 1 1 1 2 3 3 3 3 3 3 3 4 4 7 7 9 9 9 9 9 9 4 5 5 5 7 6 7 4 6 6 7 7 8 8 9 9 10 11 12 11 12 12 106.6043 123.0262 118.7785 126.933 103.8037 119.9229 91.9184 92.2762 120.8871 136.0841 92.4718 130.3221 112.9273 109.0151 149.1531 136.8243 110.6077 107.9812 111.1374 108.4289 109.3251 109.3018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 5 2 5 1 2 6 7 1 4 6 2 2 2 3 3 1 1 1 1 1 1 2 3 3 3 3 3 3 7 7 7 7 7 2 2 3 3 4 4 7 4 4 4 7 7 7 9 9 9 9 9 7 7 6 7 8 8 9 8 8 8 9 9 9 10 11 12 10 11 12.2737 -148.0672 9.4908 149.514 -153.0781 6.2588 -152.7667 146.5383 5.0955 -163.0391 155.2772 97.5805 -71.6386 -88.6624 152.8399 32.9678 75.3365 -43.1612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 132 A 126 A 126 222 132 21 21 205.2301323939 12 12 12 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.417667 0.000000 1.568803 1.686155 0.000000 1.516143 2.353060 1.575668 0.000000 1.086417 2.206569 2.298369 2.336341 0.000000 2.307665 2.426299 1.081990 2.471770 2.636245 0.000000 2.183542 1.356592 1.467177 2.198805 3.169722 2.319000 0.000000 2.195256 3.296551 2.198346 1.103270 2.604956 2.731409 3.186708 0.000000 3.610605 2.722844 2.729109 3.269982 4.628008 3.413223 1.467808 4.202160 0.000000 4.273593 3.256221 3.174461 4.076065 5.191311 3.555049 2.116655 4.924827 1.093556 0.000000 3.960040 3.414188 2.970776 3.185073 4.995594 3.653876 2.080923 3.956202 1.089962 1.771295 0.000000 4.077011 3.078973 3.546025 3.852419 5.114755 4.335872 2.119264 4.873410 1.088407 1.779960 1.776770 0.000000 C6H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:9,4,7,1,2,3/CRV:2.3,3.3,5.3,6.5/rA:12CC3C5C3HHC3HCHHH/rB:s1;s1s2;s1s3;s1;s3;s2s3;s4;s7;s9;s9;s9;/rC:;;;;;;;;;;;; 9.3192274 3.4906043 3.0274500 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 8.76D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -231.918829368209 -231.918829368 1 2.310476351749e+02 -9.473068584856e+02 2.791102615486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6678834579 LenY= 6678816714 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3542 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=54993453. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.65D-15 2.56D-09 XBig12= 6.01D+01 3.57D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.65D-15 2.56D-09 XBig12= 1.33D+01 8.14D-01. 36 vectors produced by pass 2 Test12= 5.65D-15 2.56D-09 XBig12= 1.90D-01 7.29D-02. 36 vectors produced by pass 3 Test12= 5.65D-15 2.56D-09 XBig12= 1.64D-03 5.46D-03. 36 vectors produced by pass 4 Test12= 5.65D-15 2.56D-09 XBig12= 9.70D-06 3.77D-04. 36 vectors produced by pass 5 Test12= 5.65D-15 2.56D-09 XBig12= 3.86D-08 2.66D-05. 26 vectors produced by pass 6 Test12= 5.65D-15 2.56D-09 XBig12= 1.12D-10 1.22D-06. 3 vectors produced by pass 7 Test12= 5.65D-15 2.56D-09 XBig12= 3.90D-13 1.06D-07. 3 vectors produced by pass 8 Test12= 5.65D-15 2.56D-09 XBig12= 1.41D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 248 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.398 -4.649 66.523 1.070 -1.434 48.215 88.986 -6.499 101.352 3.910 0.811 66.445 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT541.300S 2024-04-15T22:19:52.000 -10.62096 -10.61616 -10.59598 -10.57263 -10.56742 -10.52313 -1.09204 -0.88450 -0.80113 -0.73255 -0.67129 -0.59248 -0.55761 -0.52074 -0.50231 -0.48903 -0.44332 -0.42906 -0.37892 -0.31066 -0.23295 -0.03128 0.06239 0.07765 0.08809 0.12251 0.13380 0.14307 0.14711 0.15691 0.20089 0.22229 0.23007 0.28327 0.30966 0.31959 0.33852 0.36150 0.37765 0.41590 0.43364 0.44518 0.46992 0.48564 0.50851 0.51907 0.56235 0.56613 0.58524 0.59120 0.60750 0.61279 0.62059 0.62941 0.65202 0.67019 0.69816 0.71746 0.78107 0.78419 0.83397 0.88368 0.91439 0.94112 1.00603 1.04877 1.09764 1.19717 1.25380 1.33078 1.39605 1.41896 1.51091 1.53362 1.54210 1.60655 1.62557 1.63135 1.66159 1.70557 1.73859 1.77827 1.79299 1.82585 1.84141 1.86553 1.91268 1.94114 1.97613 2.03907 2.08134 2.13096 2.18848 2.23574 2.31355 2.34772 2.42691 2.48614 2.49710 2.55419 2.62772 2.71191 2.77776 2.79428 2.82256 2.92373 3.00767 3.04629 3.17269 3.18481 3.20135 3.22585 3.24095 3.32409 3.57810 3.60532 3.78700 3.87907 4.05905 4.14814 23.51854 23.66528 23.76713 23.78429 23.94940 24.25222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H C H C H H H -0.191726 -0.024567 -0.296995 -0.367326 0.237779 0.248395 0.166005 0.181801 -0.758875 0.259748 0.279656 0.266106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 9 C C C C C C 0.046053 -0.024567 -0.048601 -0.185525 0.166005 0.046634 0.00000 4.42410265e-01 -1.23167040e-01 8.98374069e-01 7.43983915e+01 -4.64889432e+00 6.65233194e+01 1.06989110e+00 -1.43441040e+00 4.82146618e+01 -588.0335 -0.0003 0.0004 0.0005 4.8510 8.9591 16.9262 115.8078 224.9455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -588.0334 115.7973 224.9451 302.0595 497.6487 634.8705 659.0056 780.2326 833.4382 897.5519 955.6949 1013.3890 1017.4514 1055.0087 1072.9505 1127.1351 1151.4553 1222.6446 1266.1714 1338.4610 1406.9977 1485.6304 1498.9942 1680.9104 3007.6553 3077.5330 3153.1018 3186.0301 3195.6245 3231.2055 4.1269 1.0643 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