Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 177 C1[X(C30H22CrN5O3)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 530.3487999999999 0 4 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;50,51,49,52,47,46,54,48,53,45;34,35,33,36,31,30,32,37,29,38;1;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:61CrOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s49;s50;s51;s48s52;s45s53;s46;s47;s49;s50;s51;s52;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423045/Gau-45875.inp" -scrdir="/localscratch/423045/" chk=Cr_3a1_8_OH_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Cr_3a1_8_OH/Cr_3a1_8_OH.com auto genera 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 52 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 51.9405097 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /ichec/packages/gaussian/09e01/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27730 NPrTT= 154500 LenC2= 20347 LenP2D= 62140. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 703 RedAO= T EigKep= 4.04D-05 NBF= 703 NBsUse= 703 1.00D-06 EigRej= -1.00D+00 NBFU= 703 (5D, 7F) 19 20 21 22 23 24 25 26 28 39 40 41 42 43 44 55 56 57 58 59 60 61 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 30 31 32 33 34 35 36 37 46 47 48 49 50 51 52 53 54 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 16 27 6-31+g(d) 10 18 29 38 45 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 7 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 7 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 555 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 61 61 61 1.00e+00 60 T C30H22CrN5O3(4) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530.3487999999999 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;50,51,49,52,47,46,54,48,53,45;34,35,33,36,31,30,32,37,29,38;1;27/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;;/rA:61CrOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s1;s29;s30;s31;s32;s33;s34;s35;s32s36;s29s37;s30;s31;s33;s34;s35;s36;s1;s45;s46;s47;s48;s49;s50;s51;s48s52;s45s53;s46;s47;s49;s50;s51;s52;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1228961 0.0686785 0.0605284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 693 693 693 693 695 MxSgAt= 61 MxSgA2= 61. 1 open 1 1 1 -1742.40493068535 -1742.41267745509 -0.007746769742 -1742.43100471463 -0.018327259540 -1742.43259053179 -0.001585817158 -1742.43319220209 -0.000601670306 -1742.43347770971 -0.000285507611 -1742.43352970414 -0.000051994438 -1742.43353354045 -0.000003836309 -1742.43353455045 -0.000001009997 -1742.43353470867 -0.000000158221 -1742.43353475786 -0.000000049189 -1742.43353477380 -0.000000015939 -1742.43353477917 -0.000000005371 -1742.43353478060 -0.000000001429 -1742.43353478117 -0.000000000571 -1742.43353478136 -0.000000000189 -1742.43353478147 -0.000000000116 -1742.43353478146 0.000000000018 -1742.43353478 18 3.7799 1.688380395173e+03 -1.299315839248e+04 5.089699312459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1710866 IEndB= 1710866 NGot= 13421772800 MDV= 13420623421 LenX= 13420623421 LenY= 13420066159 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 3.7799 alpha 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O V V V V V -0.228386 -0.218596 -0.213832 -0.202488 -0.197735 -0.170676 -0.158987 -0.156054 -0.105604 -0.066296 -0.062857 -0.040860 -0.038246 3.458234 1.577843 2.771782 1.420381 3.322431 2.313636 3.384082 2.248914 1.727670 1.500402 1.538466 1.764272 1.603401 beta 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O V V V V V V V V -0.216621 -0.202666 -0.189138 -0.181350 -0.158964 -0.108343 -0.071778 -0.063988 -0.049442 -0.038058 -0.022533 -0.016151 -0.003638 2.201955 1.322855 2.206091 1.585684 1.690180 1.703611 1.666883 1.515715 1.806213 1.520816 1.521519 4.045982 2.930324 1.688380395173D+03 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 Cr O C C C C C C C N C C C C C O C N H H H H H H H H O H N C C C C C C C C N H H H H H H N C C C C C C C C C H H H H H H H 53 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 -0.00001 -0.00503 0.00093 -0.00043 0.00004 0.00109 0.00088 0.00185 0.00598 0.00048 -0.00188 0.00192 -0.00139 0.00027 0.00113 -0.00314 0.00115 -0.03691 -0.00011 -0.00021 -0.00019 -0.00007 -0.00043 -0.00021 -0.00000 -0.00017 0.02017 0.00532 -0.03985 0.00152 -0.00168 0.00141 -0.00094 0.00109 -0.00070 0.00097 -0.00256 -0.00236 -0.00027 0.00001 0.00006 -0.00012 0.00004 -0.00010 -0.04080 0.00317 -0.00247 0.00175 -0.00118 0.00141 -0.00107 0.00124 -0.00272 0.00496 -0.00045 0.00005 0.00009 -0.00015 0.00006 -0.00013 -0.00080 0.00072 1.01564 0.34752 -0.16242 0.01406 0.40696 0.33116 0.69163 2.24050 0.05210 -0.70476 0.71776 -0.51941 0.09963 0.42434 0.63361 0.43180 -3.97555 -0.16549 -0.30758 -0.27666 -0.10108 -0.64104 -0.30831 -0.00690 -0.25814 -4.07499 7.92127 -4.29139 0.57120 -0.62919 0.52923 -0.35168 0.40693 -0.26119 0.36403 -0.95825 -0.25443 -0.40637 0.01974 0.09648 -0.17262 0.06314 -0.14632 -4.39388 1.18908 -0.92706 0.65548 -0.44262 0.52694 -0.40032 0.46325 -1.01879 1.85997 -0.66813 0.08050 0.13156 -0.21788 0.09077 -0.19794 -1.19421 0.00026 0.36240 0.12401 -0.05796 0.00502 0.14521 0.11816 0.24679 0.79947 0.01859 -0.25148 0.25612 -0.18534 0.03555 0.15141 0.22609 0.15408 -1.41858 -0.05905 -0.10975 -0.09872 -0.03607 -0.22874 -0.11001 -0.00246 -0.09211 -1.45406 2.82651 -1.53128 0.20382 -0.22451 0.18884 -0.12549 0.14520 -0.09320 0.12989 -0.34193 -0.09079 -0.14500 0.00704 0.03443 -0.06159 0.02253 -0.05221 -1.56784 0.42429 -0.33080 0.23389 -0.15794 0.18803 -0.14284 0.16530 -0.36353 0.66368 -0.23840 0.02873 0.04694 -0.07775 0.03239 -0.07063 -0.42612 0.00024 0.33878 0.11592 -0.05418 0.00469 0.13575 0.11046 0.23070 0.74735 0.01738 -0.23508 0.23942 -0.17326 0.03323 0.14154 0.21135 0.14403 -1.32610 -0.05520 -0.10260 -0.09228 -0.03372 -0.21383 -0.10284 -0.00230 -0.08611 -1.35927 2.64225 -1.43145 0.19053 -0.20988 0.17653 -0.11731 0.13574 -0.08712 0.12143 -0.31964 -0.08487 -0.13555 0.00658 0.03218 -0.05758 0.02106 -0.04881 -1.46564 0.39663 -0.30923 0.21865 -0.14764 0.17577 -0.13353 0.15452 -0.33983 0.62042 -0.22286 0.02685 0.04388 -0.07268 0.03028 -0.06603 -0.39834 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 -0.026546 0.065981 -0.011123 0.002767 0.003564 0.007378 0.000568 -0.002480 0.026046 0.031826 -0.009921 0.008865 -0.007048 0.009444 -0.021244 0.048177 -0.017489 -0.053182 -0.005006 -0.001779 -0.001482 -0.002819 -0.003543 -0.001854 -0.001886 -0.003529 -0.024365 -0.006455 0.042912 0.017851 0.010598 0.003314 0.005418 -0.000993 0.003807 0.001017 0.009139 0.006279 0.009915 0.004835 0.002566 0.001958 0.001419 0.001985 0.037187 0.018199 0.012050 0.002515 0.006058 -0.001865 0.004526 -0.000390 0.010206 0.011156 0.010425 0.005037 0.002599 0.002040 0.001476 0.001773 0.007469 -0.103997 -0.060147 0.023295 0.003329 0.000508 -0.000477 0.005323 0.015048 -0.002412 -0.015390 -0.000516 -0.008360 -0.000592 -0.010104 -0.013739 -0.008767 -0.017348 0.040380 0.003111 0.002271 0.003478 0.004501 0.003906 -0.001459 -0.001563 -0.001154 -0.021340 0.017558 -0.007738 -0.013352 -0.001858 -0.006885 -0.000092 -0.003672 0.000302 -0.003048 -0.002042 -0.008923 0.001810 -0.002008 -0.001254 -0.001103 -0.000318 0.000831 0.001852 -0.014808 0.000549 -0.008068 0.001019 -0.005489 0.001535 -0.004726 -0.000179 -0.021570 0.003508 -0.002011 -0.001262 -0.001269 -0.000385 0.000949 0.008483 0.130542 -0.005834 -0.012172 -0.006096 -0.004072 -0.006901 -0.005891 -0.012567 -0.023634 -0.016436 0.010438 -0.000505 0.007640 0.000660 0.034983 -0.039410 0.034836 0.012802 0.001895 -0.000493 -0.001996 -0.001682 -0.000364 0.003313 0.003449 0.004682 0.045704 -0.011103 -0.035174 -0.004499 -0.008740 0.003570 -0.005326 0.004665 -0.004109 0.002031 -0.007097 0.002644 -0.011725 -0.002827 -0.001312 -0.000855 -0.001101 -0.002816 -0.039039 -0.003391 -0.012599 0.005554 -0.007077 0.007353 -0.006061 0.005115 -0.010028 0.010414 -0.013933 -0.003026 -0.001337 -0.000772 -0.001091 -0.002722 -0.015952 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 -0.016329 0.004787 -0.000908 -0.000784 -0.000104 -0.000214 0.000076 0.000524 -0.001689 -0.000758 0.000691 -0.000247 0.000155 -0.000473 -0.000575 -0.016167 0.001092 0.004034 -0.000510 -0.000155 0.000034 0.000243 0.000533 0.000172 0.000006 -0.000195 -0.100762 0.033328 0.004063 -0.011328 -0.002828 0.000501 0.000468 0.000741 0.001703 0.003441 0.004330 0.015760 -0.018934 -0.002554 -0.000008 0.000648 0.001241 0.004093 0.001126 0.012908 0.003303 -0.000365 -0.000390 -0.000768 -0.001518 -0.003219 -0.004388 -0.017181 0.020560 0.002613 0.000021 -0.000593 -0.001093 -0.003637 -0.023323 -0.059411 -0.009923 -0.000013 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N32 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_8_OH/Cr_3a1_8_OH.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1742.4335348 S2=3.779874 S2-1=0. 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