Orca 5.0.3 RELEASE 1 2 8s4p2d 4s2p 4s2p2d 2s2p 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 1 1 1 1 2 2 2 2 2 2 2 2 2 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/CRV:4.3/rA:13nC3CCCHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;s2;/rC:0,0,-.201;.0506,1.4804,-.3836;-1.3074,-.6964,-.3836;1.2568,-.7841,-.3836;-1.5536,-.8275,-1.453;-2.134,-.1302,.0601;-1.2988,-1.6982,.06;1.4935,-.9318,-1.453;1.1798,-1.7829,.0602;2.1201,-.2756,.06;.0601,1.7593,-1.453;.9542,1.9132,.0602;-.8213,1.9738,.0602; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.670000 ScalLDAC 0.670000 Perturbative correction 0.330000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 881 RIJ-COSX (HFX calculated with COS-X)) on IntName PBE-QIDH_DH-SVPD_tbu HFTyp UHF Charge 0 Mult 2 NEL 33 Dim 152 ENuc 125.4078845605 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 100 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.720e-04 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.021 sec Total time needed 1.026 sec 0 2 RKS RI-PBE-QIDH RIJCOSX AutoAux TightSCF DEFGRID3 MaxCore 4000 method UseFinalGrid False scf MaxIter=100 %basis NewGTO 1 S 3 1 13.010701000 0.19682158000e-01 2 1.9622572000 0.13796524000 3 0.44453796000 0.47831935000 S 1 1 0.4617867850E+00 0.1000000000E+01 P 1 1 0.80000000000 1.0000000 P 1 1 0.7913402419E-01 0.1000000000E+01 end 48.0428 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/CRV:4.3/rA:13nC3CCCHHHHHHHHH/rB:s1;s1;s1;s3;s3;s3;s4;s4;s4;s2;s2;s2;/rC:0,0,-.201;.0506,1.4804,-.3836;-1.3074,-.6964,-.3836;1.2568,-.7841,-.3836;-1.5536,-.8275,-1.453;-2.134,-.1302,.0601;-1.2988,-1.6982,.06;1.4935,-.9318,-1.453;1.1798,-1.7829,.0602;2.1201,-.2756,.06;.0601,1.7593,-1.453;.9542,1.9132,.0602;-.8213,1.9738,.0602; -157.21958449 125.40788456 -282.62746905 -458.31456445 175.68709541 -312.89316388 155.67357939 2.00993107 16.999999993744 15.999999570096 32.999999563840 -7.356211226647 -0.705080194352 -8.061291420999 0.758880 0.5 0.750000 0.008880 0 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -294.5090 -294.0648 -294.0648 -294.0633 -26.6829 -22.9384 -22.9383 -18.1196 -15.2778 -14.9313 -14.9313 -13.2219 -13.2217 -12.6387 -11.9186 -11.9185 -7.1519 1.7359 2.7193 2.7193 3.1950 3.4793 3.4794 3.7884 4.1027 4.1028 4.4431 4.7647 4.7649 5.1211 5.5308 5.5308 6.5656 6.7289 6.7290 7.2447 7.9459 8.0869 8.0871 8.7387 8.7389 9.3628 9.8471 9.8472 10.0627 10.0627 10.4949 10.5083 11.2822 11.2823 12.3057 13.8763 13.8764 15.4859 15.7574 15.7575 16.9175 18.4424 18.9251 18.9254 19.3415 19.4084 19.4090 20.8896 20.8897 20.9639 21.2657 21.2658 21.5594 21.5962 22.7564 22.7565 24.0584 24.7078 24.7078 26.8567 29.5571 29.5577 29.7437 31.0826 31.0831 31.9890 33.8855 33.8858 35.1917 39.3929 39.3933 39.6473 41.9027 41.9028 42.4420 44.7465 46.1406 46.1407 47.8171 48.1402 48.1402 49.2778 49.2783 52.9084 54.5179 54.5181 55.3534 55.7160 55.7163 58.7405 58.7406 58.9188 60.8796 60.8799 61.2830 64.0121 64.0127 65.0704 70.0594 70.2881 70.5763 70.5767 71.4461 71.4462 72.5219 74.3809 74.3812 74.9497 76.1220 76.1224 77.4528 77.4532 78.0855 79.7465 79.7468 80.2143 85.7191 85.7192 87.3323 89.2528 89.2530 91.4353 91.4355 92.3918 94.9474 100.1452 100.1457 119.5846 121.2284 121.2285 121.8926 121.8929 123.5459 124.7068 126.9156 126.9164 UP 0 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 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -294.1200 -294.1200 -294.1195 -293.9370 -25.8894 -22.8805 -22.8803 -17.2359 -14.7796 -14.7796 -14.2609 -12.9723 -12.9721 -12.6033 -11.7550 -11.7549 1.5468 1.9330 2.7591 2.7591 3.4449 3.5056 3.5057 3.9352 4.1366 4.1367 4.6526 4.8632 4.8634 5.1263 5.5747 5.5747 6.7493 6.7494 7.2876 7.3326 8.0675 8.1329 8.1331 8.8211 8.8212 9.7009 9.8723 9.8724 10.1030 10.1031 10.5317 11.2186 11.4614 11.4615 12.3148 14.2088 14.2089 15.8107 15.8391 15.8392 16.9204 18.5337 18.9484 18.9487 19.5318 19.5324 19.8046 20.9081 20.9083 21.1345 21.4374 21.4375 21.6097 22.8982 22.9313 22.9314 24.7536 24.9778 24.9779 27.8880 29.6914 29.6919 30.0924 31.3139 31.3143 31.9829 34.0757 34.0760 35.3750 39.6080 39.6084 39.6538 42.3281 42.3283 42.6890 45.3546 46.3078 46.3079 47.9181 48.2647 48.2648 49.4544 49.4549 53.1894 54.6715 54.6716 55.4113 55.8412 55.8415 58.8157 58.8158 59.1982 60.9638 60.9641 61.4129 64.0672 64.0678 65.0970 70.3532 70.3753 70.7181 70.7185 71.5692 71.5693 72.6532 74.4633 74.4637 75.1948 76.2163 76.2166 77.5090 77.5093 78.4489 79.8534 79.8538 80.1856 86.6895 86.6896 87.3515 89.2799 89.2801 91.4325 91.4328 92.3647 95.6776 100.3174 100.3178 119.8069 121.3593 121.3595 121.9830 121.9833 123.6047 124.7742 127.0357 127.0365 DOWN -0.0000000 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H -0.024680 -0.771203 -0.770656 -0.770728 0.262239 0.258362 0.258441 0.262242 0.258434 0.258350 0.262319 0.258434 0.258446 1.076263 -0.097058 -0.097061 -0.097069 0.047213 0.012221 0.012210 0.047215 0.012216 0.012215 0.047213 0.012212 0.012210 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 0.014777 0.198950 0.198964 0.198963 -0.057579 -0.073159 -0.073152 -0.057576 -0.073153 -0.073159 -0.057574 -0.073148 -0.073152 0.704822 0.037497 0.037498 0.037498 0.039665 0.010616 0.010614 0.039666 0.010620 0.010611 0.039665 0.010614 0.010615 0 1 2 3 4 5 6 7 8 9 10 11 12 C C C C H H H H H H H H H 6.0247 6.7712 6.7707 6.7707 0.7378 0.7416 0.7416 0.7378 0.7416 0.7417 0.7377 0.7416 0.7416 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0247 -0.7712 -0.7707 -0.7707 0.2622 0.2584 0.2584 0.2622 0.2584 0.2583 0.2623 0.2584 0.2584 3.5272 3.7719 3.7718 3.7719 0.9795 0.9872 0.9871 0.9795 0.9871 0.9873 0.9794 0.9871 0.9871 2.7042 3.7661 3.7659 3.7661 0.9772 0.9871 0.9869 0.9772 0.9869 0.9871 0.9770 0.9870 0.9869 0.8230 0.0059 0.0059 0.0059 0.0024 0.0001 0.0001 0.0024 0.0001 0.0001 0.0024 0.0001 0.0001 0.9232 0.9229 0.9231 0.9212 0.9553 0.9553 0.9213 0.9553 0.9553 0.9213 0.9552 0.9554 0 1 0 2 0 3 1 10 1 11 1 12 2 4 2 5 2 6 3 7 3 8 3 9 -157.441640263 -157.441640263445 -0.00010 0.00012 0.00002 -0.00003 0.00006 0.00003 -0.75519 0.66248 -0.09271 0.09271 0.23566